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

• ChemBase编号: 581410
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c(cc(n3nnnc3)cc2)O)CCC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC(C1)c1nccn1C(C)C)n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-13(2)25-9-7-20-18(25)14-4-3-8-24(11-14)19(28)16-6-5-15(10-17(16)27)26-12-21-22-23-26/h5-7,9-10,12-14,27H,3-4,8,11H2,1-2H3
• InChIKey: NYAOUPYQCSWCQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.007712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4259193
• LogD (pH = 7.4): 1.958425
• Log P: 1.9760121
• 摩尔折射率: 106.9474 cm^3
• 极化性: 39.458744 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.73
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4