N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 847203
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc(nc3c1cccc3)c1ccncc1)CCC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H19N5O/c28-22(24-13-21-16-5-3-7-19(16)26-27-21)17-12-20(14-8-10-23-11-9-14)25-18-6-2-1-4-15(17)18/h1-2,4,6,8-12H,3,5,7,13H2,(H,24,28)(H,26,27)
• InChIKey: VEXNWGRTYXGFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: 2-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.901196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8838527
• LogD (pH = 7.4): 2.902287
• Log P: 2.9025283
• 摩尔折射率: 107.2522 cm^3
• 极化性: 42.749695 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4