5-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 545182
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1n(cc(n1)c1cnc(nc1)c1cc(ccc1)C)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H21N7/c1-13-5-4-6-16(7-13)20-21-10-17(11-22-20)19-12-27(26-25-19)15(3)9-18-8-14(2)23-24-18/h4-8,10-12,15H,9H2,1-3H3,(H,23,24)
• InChIKey: DKINEXPVVMVDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.142035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3712795
• LogD (pH = 7.4): 3.374154
• Log P: 3.3741908
• 摩尔折射率: 127.2524 cm^3
• 极化性: 41.01763 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5