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

• ChemBase编号: 337702
• 分子式: C19H31N7O2
• 平均质量: 389.49514
• 单一同位素质量: 389.25392327
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C19H31N7O2/c1-4-26-17(20-21-19(26)27)15-5-7-24(8-6-15)13-16-14(2)22-23(3)18(16)25-9-11-28-12-10-25/h15H,4-13H2,1-3H3,(H,21,27)
• InChIKey: IZXFLIZHRLNWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0050626
• LogD (pH = 7.4): -0.23577562
• Log P: 0.76978916
• 摩尔折射率: 119.4011 cm^3
• 极化性: 40.71762 Å^3
• 极化表面积: 78.23 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: 1
• Log P: 0.94
• LOG S: -2.84
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5