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

• ChemBase编号: 478864
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-11(2)6-14-9-17(23(3)22-14)18(24)20-10-15-8-12-7-13(19)4-5-16(12)21-15/h4-5,7-9,11,21H,6,10H2,1-3H3,(H,20,24)
• InChIKey: VNOZQTWPSICAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.451675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3061109
• LogD (pH = 7.4): 3.306197
• Log P: 3.3061981
• 摩尔折射率: 107.5634 cm^3
• 极化性: 37.51834 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.51
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5