4-benzyl-3-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 726786
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN2CCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-18(15-23-10-4-5-11-23)24-12-8-17(9-13-24)19-21-22-20(27)25(19)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,22,27)
• InChIKey: CHZMCIVMADKPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.500732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1235197
• LogD (pH = 7.4): 0.6457021
• Log P: 1.3991069
• 摩尔折射率: 103.6424 cm^3
• 极化性: 39.73619 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5