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

• ChemBase编号: 402041
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cn2nc3c(n2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H23N7O2/c1-3-24-17(21-22(2)18(24)27)13-7-6-10-23(11-13)16(26)12-25-19-14-8-4-5-9-15(14)20-25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
• InChIKey: OPPNRUOICRGTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-1,2,3-benzotriazol-2-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-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2H-1,2,3-benzotriazol-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3016411
• LogD (pH = 7.4): 1.3016415
• Log P: 1.3016415
• 摩尔折射率: 110.5882 cm^3
• 极化性: 38.705883 Å^3
• 极化表面积: 86.93 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 4