3-(1H-pyrazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 705066
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCN2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1CCCC1
• InChI: InChI=1S/C17H22N4O/c22-17(18-8-12-20-9-1-2-10-20)16-6-3-5-15(13-16)14-21-11-4-7-19-21/h3-7,11,13H,1-2,8-10,12,14H2,(H,18,22)
• InChIKey: WQFIVRAQQAGDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.90844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1503316
• LogD (pH = 7.4): 0.616776
• Log P: 1.6243373
• 摩尔折射率: 99.1092 cm^3
• 极化性: 33.166294 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.73
• LOG S: -2.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6