2-chloro-5-acetamido-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 458384
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(C(=O)NCC2(CC2)Cn2nccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCC1(CC1)Cn1cccn1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-12(23)21-13-3-4-15(18)14(9-13)16(24)19-10-17(5-6-17)11-22-8-2-7-20-22/h2-4,7-9H,5-6,10-11H2,1H3,(H,19,24)(H,21,23)
• InChIKey: UKYFWHKUJJULKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide
• 别名: 5-(acetylamino)-2-chloro-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.237825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6866724
• LogD (pH = 7.4): 1.6868049
• Log P: 1.6868072
• 摩尔折射率: 104.5158 cm^3
• 极化性: 34.85024 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: 1.26
• LOG S: -2.8
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6