2-chloro-5-(1H-pyrazol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 493465
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(cc(n2nccc2)ccc1Cl)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cccn1)NCCN1CCCC1
• InChI: InChI=1S/C16H19ClN4O/c17-15-5-4-13(21-10-3-6-19-21)12-14(15)16(22)18-7-11-20-8-1-2-9-20/h3-6,10,12H,1-2,7-9,11H2,(H,18,22)
• InChIKey: HYNQJEDSCRIMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(1H-pyrazol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-(pyrazol-1-yl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 2-chloro-5-(1H-pyrazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.702708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5366796
• LogD (pH = 7.4): 1.2361492
• Log P: 2.1618674
• 摩尔折射率: 88.7597 cm^3
• 极化性: 33.959404 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.24
• LOG S: -2.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5