4-chloro-2-{[4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 851674
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: C1(N(Cc2c(ccc(c2)Cl)O)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H22ClN5O/c1-2-7-24-9-6-21-19(24)18-17-15(22-12-23-17)5-8-25(18)11-13-10-14(20)3-4-16(13)26/h3-4,6,9-10,12,18,26H,2,5,7-8,11H2,1H3,(H,22,23)
• InChIKey: CIWMYAIXNSEXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[4-(1-propylimidazol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• 别名: 4-chloro-2-{[4-(1-propyl-1H-imidazol-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.174764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.824511
• LogD (pH = 7.4): 2.8141906
• Log P: 2.7876816
• 摩尔折射率: 102.6883 cm^3
• 极化性: 39.13577 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.96
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5