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

• ChemBase编号: 323475
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(=O)CC(C)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)C(=O)CC(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-15(2)11-21(29)24(31)27-10-9-20-19(14-27)22(23(30)25-17-7-8-17)26-28(20)13-16-5-4-6-18(12-16)32-3/h4-6,12,15,17H,7-11,13-14H2,1-3H3,(H,25,30)
• InChIKey: VUWUTMYREPWRMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5144608
• LogD (pH = 7.4): 2.5144615
• Log P: 2.5144615
• 摩尔折射率: 132.0854 cm^3
• 极化性: 45.800587 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.76
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6