4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-[4-(propan-2-yl)phenyl]-1H-pyrazole

• ChemBase编号: 490399
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncc(c1)CN1Cc2c([nH]cn2)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncc(c1)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C19H23N5/c1-14(2)16-3-5-17(6-4-16)24-11-15(9-22-24)10-23-8-7-18-19(12-23)21-13-20-18/h3-6,9,11,13-14H,7-8,10,12H2,1-2H3,(H,20,21)
• InChIKey: VRWZTMGZBSFHOM-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-5-ylmethyl}-1-[4-(propan-2-yl)phenyl]-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-1-(4-isopropylphenyl)pyrazole
• 别名: 5-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80412775
• LogD (pH = 7.4): 2.3869324
• Log P: 2.6641333
• 摩尔折射率: 97.4959 cm^3
• 极化性: 37.357807 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.55
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4