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

• ChemBase编号: 386351
• 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)Cn2nnnc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)Cn1cnnn1
• InChI: InChI=1S/C16H22N10O/c1-12-17-5-8-25(12)9-14-19-20-16(23(14)2)13-3-6-24(7-4-13)15(27)10-26-11-18-21-22-26/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: KKHLCQWWDRTCKG-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-(1H-1,2,3,4-tetrazol-1-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-1-yl)ethanone
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: -1.23
• LOG S: -2.16
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 111.7712 cm^3
• 极化性: 36.11094 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
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9705575
• LogD (pH = 7.4): -2.1877668
• Log P: -1.9654639