4-(4-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbutanamide

• ChemBase编号: 346817
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1([nH]nc(c1)CN(C(=O)CCCc1ccc(Cl)cc1)C)C1CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H22ClN3O/c1-22(12-16-11-17(21-20-16)14-7-8-14)18(23)4-2-3-13-5-9-15(19)10-6-13/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H,20,21)
• InChIKey: YYRAREPSNRARLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbutanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbutanamide
• 别名: 4-(4-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.068045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.477924
• LogD (pH = 7.4): 3.4780436
• Log P: 3.4780452
• 摩尔折射率: 93.1089 cm^3
• 极化性: 35.56458 Å^3
• 极化表面积: 48.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.52
• 极化表面积: 48.99 Å^2