3-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 384903
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2n[nH]c(=O)[nH]2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H21N5O2/c1-10-6-7-13-14(9-11(2)20-16(13)12(10)3)18(25)24-8-4-5-15(24)17-21-19(26)23-22-17/h6-7,9,15H,4-5,8H2,1-3H3,(H2,21,22,23,26)
• InChIKey: XSLLAAJXVWGGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3369634
• LogD (pH = 7.4): 2.3060348
• Log P: 2.3463302
• 摩尔折射率: 97.4178 cm^3
• 极化性: 37.734055 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.21
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2