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

• ChemBase编号: 852135
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O/c1-5-9-23(13-15-7-6-8-16(20)11-15)19(24)18-12-17(10-14(2)3)21-22(18)4/h6-8,11-12,14H,5,9-10,13H2,1-4H3
• InChIKey: TZGGNSUIBUECPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-methyl-5-(2-methylpropyl)-N-propylpyrazole-3-carboxamide
• 别名: N-(3-chlorobenzyl)-3-isobutyl-1-methyl-N-propyl-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): 4.390357
• LogD (pH = 7.4): 4.3904405
• Log P: 4.3904414
• 摩尔折射率: 110.7687 cm^3
• 极化性: 37.84249 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7