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

• ChemBase编号: 759924
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O2/c1-32-21-8-4-18(5-9-21)10-14-30-23-11-13-29(16-19-3-2-12-26-15-19)17-22(23)24(28-30)25(31)27-20-6-7-20/h2-5,8-9,12,15,20H,6-7,10-11,13-14,16-17H2,1H3,(H,27,31)
• InChIKey: PCAPKNHOCPVMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.199928
• LogD (pH = 7.4): 2.2932355
• Log P: 2.3616858
• 摩尔折射率: 135.9024 cm^3
• 极化性: 47.183662 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: -5.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7