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

• ChemBase编号: 406408
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCn2nnc3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H25N7O2/c1-3-25-18(21-23(2)19(25)28)14-7-6-11-24(13-14)17(27)10-12-26-16-9-5-4-8-15(16)20-22-26/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
• InChIKey: SFSTXOYLPHPJGP-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-3-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-3-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-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): 1.4770252
• LogD (pH = 7.4): 1.4770292
• Log P: 1.4770293
• 摩尔折射率: 114.9655 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: -0.1
• LOG S: -3.22
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5