4-chloro-2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 455513
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(cc(cc1)Cl)C)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24ClN3O/c1-11(2)22(10-17-13(4)20-21(6)14(17)5)18(23)16-8-7-15(19)9-12(16)3/h7-9,11H,10H2,1-6H3
• InChIKey: KMHOZJWCNURSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-N-isopropyl-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-chloro-N-isopropyl-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6432807
• LogD (pH = 7.4): 3.645326
• Log P: 3.645352
• 摩尔折射率: 107.2004 cm^3
• 极化性: 35.845734 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4