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

• ChemBase编号: 570064
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCn2nnc3c2cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H25N7O2/c1-3-25-18(21-23(2)19(25)28)14-8-11-24(12-9-14)17(27)10-13-26-16-7-5-4-6-15(16)20-22-26/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: BEHGXRQYVWBFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[3-(1,2,3-benzotriazol-1-yl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-4-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): 1.3211176
• LogD (pH = 7.4): 1.3211218
• Log P: 1.3211218
• 摩尔折射率: 115.1195 cm^3
• 极化性: 40.546616 Å^3
• 极化表面积: 86.93 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.19
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5