5-chloro-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 825539
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: N1C(C(=O)N(Cc2cc(n3nccc3)ccc2)C)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H19ClN4O/c1-24(13-14-4-2-5-17(10-14)25-9-3-8-22-25)20(26)19-12-15-11-16(21)6-7-18(15)23-19/h2-11,19,23H,12-13H2,1H3
• InChIKey: BFQYDJONDTZRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-indolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.735659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2305183
• LogD (pH = 7.4): 3.2305968
• Log P: 3.230598
• 摩尔折射率: 104.786 cm^3
• 极化性: 39.669735 Å^3
• 极化表面积: 50.16 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: 2.62
• LOG S: -4.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4