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

• ChemBase编号: 567176
• 分子式: C17H29N9O
• 平均质量: 375.47186
• 单一同位素质量: 375.24950659
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2nnnc2C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1nnnc1C)CN(C)C
• InChI: InChI=1S/C17H29N9O/c1-5-25-15(12-23(3)4)19-20-17(25)14-6-9-24(10-7-14)16(27)8-11-26-13(2)18-21-22-26/h14H,5-12H2,1-4H3
• InChIKey: LUGPFLFNBOBJCZ-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(4-ethyl-5-{1-[3-(5-methyl-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): -2.294519
• LogD (pH = 7.4): -1.3107378
• Log P: -1.2599255
• 摩尔折射率: 117.2978 cm^3
• 极化性: 38.606663 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: -0.61
• LOG S: -2.73
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7