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

• ChemBase编号: 505334
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(cn(nc1)C)CN(C1CC1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN3O/c1-21-12-15(11-20-21)13-22(17-9-10-17)18(23)4-2-3-14-5-7-16(19)8-6-14/h5-8,11-12,17H,2-4,9-10,13H2,1H3
• InChIKey: LAWKLKTUVVDQKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.362403
• LogD (pH = 7.4): 3.3624823
• Log P: 3.3624833
• 摩尔折射率: 103.7152 cm^3
• 极化性: 35.56308 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: 2.56
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7