2-(3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 570279
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1Cc2c([nH]c3c2cccc3Cl)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-11-8-16(23-25(11)10-17(26)21-2)19(27)24-7-6-15-13(9-24)12-4-3-5-14(20)18(12)22-15/h3-5,8,22H,6-7,9-10H2,1-2H3,(H,21,26)
• InChIKey: CMXREIWXJNPJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC传统名: 2-(3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methylpyrazol-1-yl)-N-methylacetamide
• 别名: 2-{3-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.356726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3376917
• LogD (pH = 7.4): 1.3376945
• Log P: 1.3376946
• 摩尔折射率: 115.2158 cm^3
• 极化性: 39.960636 Å^3
• 极化表面积: 83.02 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: 0.43
• LOG S: -2.38
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3