4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 454647
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1c(C2NCCc3c2nc[nH]3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-11-14(16-15-13(8-9-18-16)19-10-20-15)17(23)22(21(11)2)12-6-4-3-5-7-12/h3-7,10,16,18H,8-9H2,1-2H3,(H,19,20)
• InChIKey: ZIWPLWWEXNTCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 12.941215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96137285
• LogD (pH = 7.4): 0.1593222
• Log P: 0.29006922
• 摩尔折射率: 89.0687 cm^3
• 极化性: 33.54371 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.71
• 极化表面积: 67.64 Å^2
• 可自由旋转的化学键: 2