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

• ChemBase编号: 318010
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC1CN(CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC1CCN(C1)C
• InChI: InChI=1S/C16H29N5O/c1-3-20-15(10-13-4-7-17-8-5-13)18-21(16(20)22)12-14-6-9-19(2)11-14/h13-14,17H,3-12H2,1-2H3
• InChIKey: NCAJOVAZZCBRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-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): -5.284941
• LogD (pH = 7.4): -3.0542998
• Log P: 0.62087595
• 摩尔折射率: 88.2836 cm^3
• 极化性: 34.138905 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: 0.42
• LOG S: -1.8
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 5