5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 572426
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCCC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1N(CCc2c1nc[nH]2)CC1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-24-16-9-15(10-17(11-16)25-2)20-19-18(21-13-22-19)7-8-23(20)12-14-5-3-4-6-14/h9-11,13-14,20H,3-8,12H2,1-2H3,(H,21,22)
• InChIKey: MDDFPZYZRKSTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(cyclopentylmethyl)-4-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.939139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4542162
• LogD (pH = 7.4): 2.7706184
• Log P: 2.8996341
• 摩尔折射率: 98.7591 cm^3
• 极化性: 38.32741 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.77
• LOG S: -4.05
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5