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

• ChemBase编号: 325385
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(n(nc2C)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H32N6O/c1-7-24-18(21-22(6)19(24)26)16-8-10-23(11-9-16)12-17-14(4)20-25(13(2)3)15(17)5/h13,16H,7-12H2,1-6H3
• InChIKey: PHGLGLPTOMQMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-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): -0.9911446
• LogD (pH = 7.4): 0.73245835
• Log P: 1.9875752
• 摩尔折射率: 115.8585 cm^3
• 极化性: 39.504032 Å^3
• 极化表面积: 56.97 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: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5