4-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 672094
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12c([nH]nc2/C=C/c2ccccc2)CCN(c2cc(n3nccc3)ncn2)C1
• Canonical SMILES: c1ccc(cc1)/C=C/c1n[nH]c2c1CN(CC2)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C21H19N7/c1-2-5-16(6-3-1)7-8-18-17-14-27(12-9-19(17)26-25-18)20-13-21(23-15-22-20)28-11-4-10-24-28/h1-8,10-11,13,15H,9,12,14H2,(H,25,26)/b8-7+
• InChIKey: UBZLRQVNIKOVMD-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-(pyrazol-1-yl)pyrimidine
• 别名: 3-[(E)-2-phenylvinyl]-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4141035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.443024
• LogD (pH = 7.4): 3.7598073
• Log P: 3.7658603
• 摩尔折射率: 112.7448 cm^3
• 极化性: 40.377964 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4