(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one

• ChemBase编号: 589198
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1cn(nc1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C19H19N5O/c1-23-12-14(11-20-23)7-8-18(25)24-10-9-17-16(13-24)19(22-21-17)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)/b8-7+
• InChIKey: LEECOOVDNCKOCD-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(1-methylpyrazol-4-yl)-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}prop-2-en-1-one
• 别名: 5-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9971141
• LogD (pH = 7.4): 1.9972746
• Log P: 1.9972768
• 摩尔折射率: 109.9406 cm^3
• 极化性: 37.61051 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3