5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 400728
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15ClN4O/c1-9-6-19-12(7-18-9)8-20-16(22)15-10(2)13-5-11(17)3-4-14(13)21-15/h3-7,21H,8H2,1-2H3,(H,20,22)
• InChIKey: BIHUDZGZCXWHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.433844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6857464
• LogD (pH = 7.4): 1.6857611
• Log P: 1.6857617
• 摩尔折射率: 85.2112 cm^3
• 极化性: 33.402744 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.44
• LOG S: -5.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3