1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 795074
• 分子式: C16H27N9O
• 平均质量: 361.44528
• 单一同位素质量: 361.23385653
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2nnnc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1cnnn1)CN(C)C
• InChI: InChI=1S/C16H27N9O/c1-4-25-14(11-22(2)3)18-19-16(25)13-5-8-23(9-6-13)15(26)7-10-24-12-17-20-21-24/h12-13H,4-11H2,1-3H3
• InChIKey: XHFRBJKDSIPBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(4-ethyl-5-{1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4175832
• LogD (pH = 7.4): -1.4338026
• Log P: -1.3829902
• 摩尔折射率: 112.8571 cm^3
• 极化性: 36.851845 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.85
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7