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

• ChemBase编号: 476999
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1noc(c1)CC(C)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)C
• InChI: InChI=1S/C24H30N6O3S/c1-15(2)8-18-9-20(27-33-18)23(31)29-7-6-21-19(12-29)22(26-30(21)10-16-4-5-16)24(32)28(3)11-17-13-34-14-25-17/h9,13-16H,4-8,10-12H2,1-3H3
• InChIKey: GKXUBIZUZOTVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[5-(2-methylpropyl)-1,2-oxazole-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-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(5-isobutyl-3-isoxazolyl)carbonyl]-N-methyl-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): 2.2878404
• LogD (pH = 7.4): 2.2879827
• Log P: 2.2879846
• 摩尔折射率: 141.3772 cm^3
• 极化性: 48.19096 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.09
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7