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

• ChemBase编号: 636933
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(c3ncccn3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H25N7O/c1-3-25-17(22-23(2)19(25)27)15-7-4-11-24(13-15)14-16-8-5-12-26(16)18-20-9-6-10-21-18/h5-6,8-10,12,15H,3-4,7,11,13-14H2,1-2H3
• InChIKey: PIGKJVIBIRZAOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21325845
• LogD (pH = 7.4): 1.8682123
• Log P: 2.2481034
• 摩尔折射率: 114.1327 cm^3
• 极化性: 39.260605 Å^3
• 极化表面积: 69.86 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.06
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5