4-chloro-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 841639
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2c([nH]1)cccc2Cl)C1CC1
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1[nH]c2c(c1)c(Cl)ccc2)C1CC1)C)C
• InChI: InChI=1S/C19H21ClN4O/c1-11-15(12(2)23(3)22-11)10-24(13-7-8-13)19(25)18-9-14-16(20)5-4-6-17(14)21-18/h4-6,9,13,21H,7-8,10H2,1-3H3
• InChIKey: RBYNKCUBDIIXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: 4-chloro-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.984845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.840804
• LogD (pH = 7.4): 2.8428392
• Log P: 2.8428752
• 摩尔折射率: 111.167 cm^3
• 极化性: 38.564243 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4