2-chloro-N-(2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide

• ChemBase编号: 451341
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-11(2)14-10-15(22(3)21-14)17(24)20-9-8-19-16(23)12-6-4-5-7-13(12)18/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: IBSHTEPXZJGOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-{2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2503207
• LogD (pH = 7.4): 2.2503963
• Log P: 2.2503974
• 摩尔折射率: 105.4758 cm^3
• 极化性: 35.223015 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.93
• LOG S: -3.39
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6