2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 613534
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCC(CC1)Cc1nncn1C)n1cnnn1
• InChI: InChI=1S/C17H20N8O2/c1-23-10-18-20-16(23)8-12-4-6-24(7-5-12)17(27)14-3-2-13(9-15(14)26)25-11-19-21-22-25/h2-3,9-12,26H,4-8H2,1H3
• InChIKey: KOXIIOTWQZAQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.000495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37892064
• LogD (pH = 7.4): 0.28479022
• Log P: 0.38122004
• 摩尔折射率: 102.7253 cm^3
• 极化性: 36.704243 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.24
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4