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

• ChemBase编号: 714497
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c(onc1C)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)noc1C)Cc1ccccc1)Cc1ncsc1
• InChI: InChI=1S/C25H26N6O3S/c1-16-22(17(2)34-28-16)24(32)30-10-9-21-20(13-30)23(25(33)29(3)12-19-14-35-15-26-19)27-31(21)11-18-7-5-4-6-8-18/h4-8,14-15H,9-13H2,1-3H3
• InChIKey: VSOFUNWKOXXVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-[(3,5-dimethyl-4-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): 1.7231368
• LogD (pH = 7.4): 1.7232882
• Log P: 1.7232901
• 摩尔折射率: 145.3377 cm^3
• 极化性: 49.194904 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: 1.97
• LOG S: -5.29
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6