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

• ChemBase编号: 666888
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c3nc([nH]c3ccc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C19H24N6O2/c1-4-25-17(22-23(3)19(25)27)13-7-6-10-24(11-13)18(26)14-8-5-9-15-16(14)21-12(2)20-15/h5,8-9,13H,4,6-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: WCZRYYPGRCCMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1824406
• LogD (pH = 7.4): 1.374046
• Log P: 1.3772266
• 摩尔折射率: 101.5728 cm^3
• 极化性: 39.28323 Å^3
• 极化表面积: 84.9 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: 1
• Log P: -1.37
• LOG S: -2.03
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3