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

• ChemBase编号: 418317
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2nc(nn2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N8O2/c1-2-25-17(20-21-18(25)28)14-9-6-10-24(11-14)15(27)12-26-22-16(19-23-26)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,21,28)
• InChIKey: BTSDGVBOURTBGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5046985
• LogD (pH = 7.4): 2.5039363
• Log P: 2.5047083
• 摩尔折射率: 124.7315 cm^3
• 极化性: 38.79248 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.4
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5