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

• ChemBase编号: 699047
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1(CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)15-10-16(22(3)21-15)17(23)20-18(8-9-18)11-13-4-6-14(19)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)
• InChIKey: HAJKVDRANATMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]cyclopropyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)cyclopropyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7767518
• LogD (pH = 7.4): 3.7768269
• Log P: 3.7768278
• 摩尔折射率: 103.8801 cm^3
• 极化性: 35.279358 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5