N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 682638
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C20H22N4O/c1-12-7-8-17-15(9-12)16(10-13(2)21-17)20(25)24(3)11-19-14-5-4-6-18(14)22-23-19/h7-10H,4-6,11H2,1-3H3,(H,22,23)
• InChIKey: DTVNFQPQHKJOOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.898077
• LogD (pH = 7.4): 2.9038699
• Log P: 2.9039443
• 摩尔折射率: 99.1187 cm^3
• 极化性: 38.032993 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3