2-chloro-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-acetamido-N-methylbenzamide

• ChemBase编号: 430425
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-10(23)19-12-5-6-15(18)14(7-12)17(24)22(2)9-13-8-16(21-20-13)11-3-4-11/h5-8,11H,3-4,9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VPVCALYPQOBSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-acetamido-N-methylbenzamide
• IUPAC传统名: 2-chloro-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-acetamido-N-methylbenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.73653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8463317
• LogD (pH = 7.4): 1.8464512
• Log P: 1.846453
• 摩尔折射率: 94.7185 cm^3
• 极化性: 34.770687 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5