1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 785963
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)Cn1cncc1)CC
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C16H25N7O/c1-3-23-14(11-21-9-6-18-12-21)19-20-16(23)13-4-7-22(8-5-13)15(24)10-17-2/h6,9,12-13,17H,3-5,7-8,10-11H2,1-2H3
• InChIKey: XWQOBMRBTHEEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7786856
• LogD (pH = 7.4): -2.7624655
• Log P: -1.2773108
• 摩尔折射率: 93.2379 cm^3
• 极化性: 34.799458 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6