N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 717126
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CC1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13(2)10-15-11-18(22(3)21-15)19(24)23(16-8-9-16)12-14-6-4-5-7-17(14)20/h4-7,11,13,16H,8-10,12H2,1-3H3
• InChIKey: WNWHBXCAAYTXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.976592
• LogD (pH = 7.4): 3.9766746
• Log P: 3.9766755
• 摩尔折射率: 108.7073 cm^3
• 极化性: 37.121 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6