4-chloro-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamidobenzamide

• ChemBase编号: 829152
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C(=O)(c1c(NC(=O)CC)cc(cc1)Cl)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21ClN4O2/c1-3-17(24)21-16-8-13(19)4-7-15(16)18(25)23(14-5-6-14)11-12-9-20-22(2)10-12/h4,7-10,14H,3,5-6,11H2,1-2H3,(H,21,24)
• InChIKey: WFMWKXAIFNFTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-propanamidobenzamide
• 别名: 4-chloro-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.464515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0813465
• LogD (pH = 7.4): 3.0814223
• Log P: 3.0814269
• 摩尔折射率: 109.9517 cm^3
• 极化性: 36.59338 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6