2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 517590
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C17H20ClN5O/c1-10-7-16(19)23(22-10)9-17(24)20-6-5-13-11(2)21-15-4-3-12(18)8-14(13)15/h3-4,7-8,21H,5-6,9,19H2,1-2H3,(H,20,24)
• InChIKey: JNSMYDZCKIFBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.687958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5802082
• LogD (pH = 7.4): 1.6027648
• Log P: 1.6030601
• 摩尔折射率: 106.7187 cm^3
• 极化性: 37.02608 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5