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

• ChemBase编号: 672895
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(n(n3cnnc3)c(c2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H28N8O/c1-5-26-18(22-23(4)19(26)28)16-7-6-8-24(10-16)11-17-9-14(2)27(15(17)3)25-12-20-21-13-25/h9,12-13,16H,5-8,10-11H2,1-4H3
• InChIKey: QXVUFRLKCDXNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}piperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)-4-ethyl-2-methyl-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): -2.3633175
• LogD (pH = 7.4): -0.60114694
• Log P: 0.087231286
• 摩尔折射率: 113.4011 cm^3
• 极化性: 40.49335 Å^3
• 极化表面积: 74.79 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: 0.21
• LOG S: -3.49
• 极化表面积: 78.7 Å^2
• 可自由旋转的化学键: 5