4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 708518
• 分子式: C16H14ClN9
• 平均质量: 367.79566
• 单一同位素质量: 367.10606917
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(ncc1)NCCc1nnn[nH]1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCc1nnn[nH]1
• InChI: InChI=1S/C16H14ClN9/c17-12-2-1-3-13(8-12)26-10-11(9-20-26)14-4-6-18-16(21-14)19-7-5-15-22-24-25-23-15/h1-4,6,8-10H,5,7H2,(H,18,19,21)(H,22,23,24,25)
• InChIKey: OCCGMEPKDFTWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-tetrazol-5-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 4.994937
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6224505
• LogD (pH = 7.4): 0.6658553
• Log P: 2.1115
• 摩尔折射率: 101.6924 cm^3
• 极化性: 37.849308 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6