1-(cyclopropylmethyl)-N-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 539200
• 分子式: C24H28N6O3S
• 平均质量: 480.58252
• 单一同位素质量: 480.19435979
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)CC1CC1)N(Cc1ncsc1)C
• InChI: InChI=1S/C24H28N6O3S/c1-28(11-16-13-34-14-25-16)23(31)21-18-12-29(9-8-19(18)30(26-21)10-15-6-7-15)24(32)22-17-4-2-3-5-20(17)33-27-22/h13-15H,2-12H2,1H3
• InChIKey: RWGAMBPFRTWUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0505168
• LogD (pH = 7.4): 2.0506592
• Log P: 2.050661
• 摩尔折射率: 140.0676 cm^3
• 极化性: 47.403744 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.85
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6