N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 742994
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cnn(c1)C(C)C)c([nH]2)C
• InChI: InChI=1S/C18H21ClN4O/c1-11(2)23-10-13(9-21-23)18(24)20-7-6-15-12(3)22-17-5-4-14(19)8-16(15)17/h4-5,8-11,22H,6-7H2,1-3H3,(H,20,24)
• InChIKey: AYGUXGXWBPOTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 108.5125 cm^3
• 极化性: 37.519077 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.4131775
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1642952
• LogD (pH = 7.4): 3.164307
• Log P: 3.1643076

Provided by Chembridge

• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.52