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

• ChemBase编号: 791082
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)N2CCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17(22-23-19(26)27)11-15-5-9-24(10-6-15)14-16-12-20-18(21-13-16)25-7-3-4-8-25/h12-13,15H,2-11,14H2,1H3,(H,23,27)
• InChIKey: NGJSIKPREPEPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79669863
• LogD (pH = 7.4): 0.9692352
• Log P: 1.689443
• 摩尔折射率: 106.3048 cm^3
• 极化性: 39.725544 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6