1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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: 732019
• 分子式: C15H20N10O
• 平均质量: 356.3857
• 单一同位素质量: 356.18215531
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cn2nnnc2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cn1cnnn1
• InChI: InChI=1S/C15H20N10O/c1-22-13(9-24-7-3-5-17-24)18-19-15(22)12-4-2-6-23(8-12)14(26)10-25-11-16-20-21-25/h3,5,7,11-12H,2,4,6,8-10H2,1H3
• InChIKey: ZZSVHMBUOPVBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.610251
• LogD (pH = 7.4): -1.6099707
• Log P: -1.6099671
• 摩尔折射率: 118.2284 cm^3
• 极化性: 34.352734 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: -0.89
• LOG S: -2.35
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 5