N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 700715
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1csc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H25N5O3S/c1-14-24-19(13-32-14)23(30)27-9-8-20-18(12-27)21(22(29)25-16-6-7-16)26-28(20)11-15-4-3-5-17(10-15)31-2/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,25,29)
• InChIKey: HYTVKYINMQHUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.097314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.814997
• LogD (pH = 7.4): 1.8150004
• Log P: 1.8150005
• 摩尔折射率: 132.9105 cm^3
• 极化性: 45.482044 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.91
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5