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

• ChemBase编号: 453756
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(c1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)Cn1cc2c(n1)cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H28N6O3/c1-36-21-7-4-5-18(13-21)14-33-24-11-12-31(16-22(24)26(30-33)27(35)28-20-9-10-20)25(34)17-32-15-19-6-2-3-8-23(19)29-32/h2-8,13,15,20H,9-12,14,16-17H2,1H3,(H,28,35)
• InChIKey: OBTVNCSOIPSKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2708645
• LogD (pH = 7.4): 2.27088
• Log P: 2.2708802
• 摩尔折射率: 157.4434 cm^3
• 极化性: 52.24031 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.37
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6