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

• ChemBase编号: 583591
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(n(c(c2)C)C(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cc(n(c1C)C(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-7-24-19(21-22(6)20(24)26)17-8-10-23(11-9-17)13-18-12-15(4)25(14(2)3)16(18)5/h12,14,17H,7-11,13H2,1-6H3
• InChIKey: HMMABBJIFSWYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-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-2,5-dimethylpyrrol-3-yl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3476961
• LogD (pH = 7.4): 1.1560587
• Log P: 2.9314663
• 摩尔折射率: 107.1688 cm^3
• 极化性: 40.39955 Å^3
• 极化表面积: 44.08 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 5