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

• ChemBase编号: 524047
• 分子式: C14H20N12O
• 平均质量: 372.3884
• 单一同位素质量: 372.18830332
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(c2n(c(nn2)Cn2ncnc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cn1nnnc1N
• InChI: InChI=1S/C14H20N12O/c1-23-11(6-25-9-16-8-17-25)18-19-13(23)10-2-4-24(5-3-10)12(27)7-26-14(15)20-21-22-26/h8-10H,2-7H2,1H3,(H2,15,20,22)
• InChIKey: SKVMWEGAYWOITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1H-tetrazol-5-amine

理论计算性质

Provided by Chembridge

• Log P: -2.67
• LOG S: -0.94
• 极化表面积: 151.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 121.7302 cm^3
• 极化性: 34.69 Å^3
• 极化表面积: 151.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.289204
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.5974445
• LogD (pH = 7.4): -2.5970747
• Log P: -2.5970702