4-ethyl-1-methyl-3-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 746796
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(c2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25-17(21-23(3)19(25)27)13-9-11-24(12-10-13)18(26)16-14-7-5-6-8-15(14)22(2)20-16/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: CVFUMJMWUFPOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(1-methyl-1H-indazol-3-yl)carbonyl]piperidin-4-yl}-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): 1.6445844
• LogD (pH = 7.4): 1.6445845
• Log P: 1.6445845
• 摩尔折射率: 113.2347 cm^3
• 极化性: 39.283875 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.11
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 3