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

• ChemBase编号: 525496
• 分子式: C26H28N6OS
• 平均质量: 472.60512
• 单一同位素质量: 472.20453055
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C26H28N6OS/c1-17-24(34-16-28-17)10-13-32-23-9-12-31(14-18-8-11-27-22-5-3-2-4-20(18)22)15-21(23)25(30-32)26(33)29-19-6-7-19/h2-5,8,11,16,19H,6-7,9-10,12-15H2,1H3,(H,29,33)
• InChIKey: GMIPRUTXQNJCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)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-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)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: 14.221096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82879305
• LogD (pH = 7.4): 2.4664166
• Log P: 2.8172865
• 摩尔折射率: 145.2118 cm^3
• 极化性: 51.7051 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7