3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 363557
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)c1cc(c(cc1)O)Cl
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C15H16ClN3O2/c1-18-8-10(7-17-18)9-19(12-3-4-12)15(21)11-2-5-14(20)13(16)6-11/h2,5-8,12,20H,3-4,9H2,1H3
• InChIKey: DCEKOYSQHREQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1744878
• LogD (pH = 7.4): 1.6164502
• Log P: 2.1896152
• 摩尔折射率: 92.4427 cm^3
• 极化性: 30.495405 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.9493737
• 质子受体: 3