3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase编号: 858608
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H23N5O/c1-24-19(13-5-6-13)15(10-23-24)11-25-8-7-17-18(22-12-21-17)20(25)14-3-2-4-16(26)9-14/h2-4,9-10,12-13,20,26H,5-8,11H2,1H3,(H,21,22)
• InChIKey: OPQINKHQZSNVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 3-{5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.385761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0741076
• LogD (pH = 7.4): 1.9527887
• Log P: 2.0173604
• 摩尔折射率: 112.5287 cm^3
• 极化性: 38.29335 Å^3
• 极化表面积: 69.97 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: 2
• Log P: 0.7
• LOG S: -0.76
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4