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

• ChemBase编号: 704697
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C16H15ClN4O/c1-10-7-19-12(8-18-10)9-20-16(22)14-6-11-4-3-5-13(17)15(11)21(14)2/h3-8H,9H2,1-2H3,(H,20,22)
• InChIKey: XQHUOOMFVMMPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]indole-2-carboxamide
• 别名: 7-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.708484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3960012
• LogD (pH = 7.4): 1.3960161
• Log P: 1.3960164
• 摩尔折射率: 85.0667 cm^3
• 极化性: 33.41866 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.46
• LOG S: -2.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3