4-(4-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

• ChemBase编号: 465176
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1n(cc(c1)CCN(C(=O)CCCc1ccc(Cl)cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H22ClN3O/c1-20(11-10-15-12-19-21(2)13-15)17(22)5-3-4-14-6-8-16(18)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: PRKDGNUKPPPGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.185478
• LogD (pH = 7.4): 3.1855788
• Log P: 3.18558
• 摩尔折射率: 101.259 cm^3
• 极化性: 34.450626 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: 2.61
• LOG S: -3.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7