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

• ChemBase编号: 610012
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(C1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O/c1-23-12-9-17(14-23)15-24-20(26)25(18-5-3-2-4-6-18)19(22-24)13-16-7-10-21-11-8-16/h2-6,16-17,21H,7-15H2,1H3
• InChIKey: GTLBXKAYBATBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-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): -3.9837909
• LogD (pH = 7.4): -1.7531492
• Log P: 1.9220265
• 摩尔折射率: 103.3126 cm^3
• 极化性: 40.031876 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: 2.41
• LOG S: -3.85
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5