3-chloro-4-({4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

• ChemBase编号: 541462
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C2N(Cc3c(cc(cc3)O)Cl)CCc3c2nc[nH]3)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C19H20ClN5O/c1-2-6-25-11-14(9-23-25)19-18-17(21-12-22-18)5-7-24(19)10-13-3-4-15(26)8-16(13)20/h2-4,8-9,11-12,19,26H,1,5-7,10H2,(H,21,22)
• InChIKey: QDAGVBAMTWYIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• 别名: 4-{[4-(1-allyl-1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-chlorophenol

理论计算性质

JChem

• Acid pKa: 8.758911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8313128
• LogD (pH = 7.4): 2.6554787
• Log P: 2.7293243
• 摩尔折射率: 114.1531 cm^3
• 极化性: 38.9758 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: 1.4
• LOG S: -1.5
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5