N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 764595
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(CC1)c1ccc(cc1)Cl)CC(C)C
• InChI: InChI=1S/C20H26ClN3O/c1-4-24-18(12-17(23-24)11-14(2)3)19(25)22-13-20(9-10-20)15-5-7-16(21)8-6-15/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,22,25)
• InChIKey: NBYQDJVRGLOSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2120695
• LogD (pH = 7.4): 4.2121506
• Log P: 4.212152
• 摩尔折射率: 113.1705 cm^3
• 极化性: 38.956947 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 4.06
• LOG S: -5.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7