1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 436891
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nn(c1=O)CCC1N(CCC1)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: CN1CCCC1CCn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H29N5O/c1-23-14-5-8-17(23)11-15-24-20(26)25(18-6-3-2-4-7-18)19(22-24)16-9-12-21-13-10-16/h2-4,6-7,16-17,21H,5,8-15H2,1H3
• InChIKey: HROKDLFYXIPCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9247887
• LogD (pH = 7.4): -1.5246311
• Log P: 2.193199
• 摩尔折射率: 103.2639 cm^3
• 极化性: 40.031845 Å^3
• 极化表面积: 51.18 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: 0.73
• LOG S: -2.42
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5