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

• ChemBase编号: 733654
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(C2N(Cc3c(ccc(c3)Cl)O)CCc3c2nc[nH]3)onc(c1)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCc2c(C1c1onc(c1)C)nc[nH]2)O
• InChI: InChI=1S/C17H17ClN4O2/c1-10-6-15(24-21-10)17-16-13(19-9-20-16)4-5-22(17)8-11-7-12(18)2-3-14(11)23/h2-3,6-7,9,17,23H,4-5,8H2,1H3,(H,19,20)
• InChIKey: BYKVGOWLTDRICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[4-(3-methyl-1,2-oxazol-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• 别名: 4-chloro-2-{[4-(3-methylisoxazol-5-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: 8.177286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1220866
• LogD (pH = 7.4): 1.8660114
• Log P: 1.8414929
• 摩尔折射率: 91.998 cm^3
• 极化性: 34.65343 Å^3
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -0.93
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3