2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 526959
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc(n3nnnc3)ccc2O)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C17H19N7O2/c1-11-7-12(2)24(19-11)14-5-6-22(9-14)17(26)15-8-13(3-4-16(15)25)23-10-18-20-21-23/h3-4,7-8,10,14,25H,5-6,9H2,1-2H3
• InChIKey: XESAMCZCXACZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.628514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1607218
• LogD (pH = 7.4): 1.1390164
• Log P: 1.1638116
• 摩尔折射率: 109.1458 cm^3
• 极化性: 35.706673 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.75
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3