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

• ChemBase编号: 848481
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Nc2c(C1)cc(cc2)Cl)C)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19ClN4O/c1-25(12-16-11-18(24-23-16)13-5-3-2-4-6-13)20(26)19-10-14-9-15(21)7-8-17(14)22-19/h2-9,11,19,22H,10,12H2,1H3,(H,23,24)
• InChIKey: YVUYLCFPDUYWFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4018884
• LogD (pH = 7.4): 3.402038
• Log P: 3.4020402
• 摩尔折射率: 104.7534 cm^3
• 极化性: 40.35086 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4