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

• ChemBase编号: 864810
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C29H31N5O2/c1-36-23-10-6-20(7-11-23)13-17-34-27-14-16-33(18-21-12-15-30-26-5-3-2-4-24(21)26)19-25(27)28(32-34)29(35)31-22-8-9-22/h2-7,10-12,15,22H,8-9,13-14,16-19H2,1H3,(H,31,35)
• InChIKey: CIUZBKBQEQLBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-4-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-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(4-quinolinylmethyl)-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): 1.749835
• LogD (pH = 7.4): 3.386148
• Log P: 3.7370129
• 摩尔折射率: 151.9806 cm^3
• 极化性: 54.709427 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: 3.46
• LOG S: -6.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7