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

• ChemBase编号: 400552
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCCN2CCCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCCN2CCCC2)nn(c1=O)C
• InChI: InChI=1S/C19H33N5O2/c1-3-24-17(20-21(2)19(24)26)15-16-8-13-23(14-9-16)18(25)7-6-12-22-10-4-5-11-22/h16H,3-15H2,1-2H3
• InChIKey: VDCXLNPPDIEMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[4-(pyrrolidin-1-yl)butanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[4-(pyrrolidin-1-yl)butanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(4-pyrrolidin-1-ylbutanoyl)piperidin-4-yl]methyl}-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: 0
• LogD (pH = 5.5): -2.4170868
• LogD (pH = 7.4): -1.1361175
• Log P: 0.9693932
• 摩尔折射率: 102.7046 cm^3
• 极化性: 39.358612 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 7