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

• ChemBase编号: 447265
• 分子式: C16H22N10O
• 平均质量: 370.41228
• 单一同位素质量: 370.19780537
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nncn2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)Cn1nncn1
• InChI: InChI=1S/C16H22N10O/c1-12-17-5-8-25(12)9-14-20-21-16(23(14)2)13-3-6-24(7-4-13)15(27)10-26-19-11-18-22-26/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: PHMWUXSCLPBANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(2H-tetrazol-2-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4669049
• LogD (pH = 7.4): -1.6841142
• Log P: -1.4618112
• 摩尔折射率: 111.4617 cm^3
• 极化性: 36.101406 Å^3
• 极化表面积: 112.44 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: 7
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.72
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 5