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

• ChemBase编号: 447560
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25-17(20-21-19(25)27)13-6-5-9-24(11-13)18(26)16-14-10-12(2)7-8-15(14)23(3)22-16/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,21,27)
• InChIKey: DPTFLNLYNUQZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.2252 cm^3
• 极化性: 39.206413 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.13305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0902278
• LogD (pH = 7.4): 2.0894954
• Log P: 2.0902374