N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 709676
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1cscn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H23N5O3S/c1-30-16-4-2-3-14(9-16)10-27-19-7-8-26(22(29)18-12-31-13-23-18)11-17(19)20(25-27)21(28)24-15-5-6-15/h2-4,9,12-13,15H,5-8,10-11H2,1H3,(H,24,28)
• InChIKey: SMOQJFRQXZKPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(1,3-thiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6919347
• LogD (pH = 7.4): 1.6919357
• Log P: 1.6919358
• 摩尔折射率: 128.4698 cm^3
• 极化性: 43.72899 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5