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

• ChemBase编号: 788486
• 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)Cn2cnc3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O2/c1-3-25-18(21-22(2)19(25)27)14-7-6-10-23(11-14)17(26)12-24-13-20-15-8-4-5-9-16(15)24/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3
• InChIKey: KMXQKRNNACYOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(1,3-benzodiazol-1-yl)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-benzimidazol-1-ylacetyl)piperidin-3-yl]-4-ethyl-2-methyl-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): 1.0228541
• LogD (pH = 7.4): 1.2928249
• Log P: 1.2982384
• 摩尔折射率: 100.8572 cm^3
• 极化性: 39.568066 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4