N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 470267
• 分子式: C28H29ClN4O2
• 平均质量: 489.00846
• 单一同位素质量: 488.19790387
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)c1ccc(cc1)Cl)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C28H29ClN4O2/c1-18-13-26(32(2)31-18)28(34)33(11-12-35-3)17-23-15-22-14-20-5-4-6-21(20)16-25(22)30-27(23)19-7-9-24(29)10-8-19/h7-10,13-16H,4-6,11-12,17H2,1-3H3
• InChIKey: TXNCGYDBXLAQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2178273
• LogD (pH = 7.4): 5.230267
• Log P: 5.2304277
• 摩尔折射率: 150.3298 cm^3
• 极化性: 55.22133 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6