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

• ChemBase编号: 414638
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccccn1)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O2/c1-32-21-9-5-18(6-10-21)11-15-30-23-12-14-29(16-20-4-2-3-13-26-20)17-22(23)24(28-30)25(31)27-19-7-8-19/h2-6,9-10,13,19H,7-8,11-12,14-17H2,1H3,(H,27,31)
• InChIKey: JGBLHXKQMIXOJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9116371
• LogD (pH = 7.4): 2.430203
• Log P: 2.4431577
• 摩尔折射率: 135.3802 cm^3
• 极化性: 47.184498 Å^3
• 极化表面积: 72.28 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: 2.07
• LOG S: -5.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7