[5-({4-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 666993
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12C(N(Cc3oc(cc3)CO)CCc1[nH]cn2)COCc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1COCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H23N3O3/c24-11-17-7-6-16(26-17)10-23-9-8-18-20(22-14-21-18)19(23)13-25-12-15-4-2-1-3-5-15/h1-7,14,19,24H,8-13H2,(H,21,22)
• InChIKey: RHASKEDZLWIHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[(benzyloxy)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[(benzyloxy)methyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 12.90117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.431507
• LogD (pH = 7.4): 1.3654269
• Log P: 1.4356576
• 摩尔折射率: 99.4291 cm^3
• 极化性: 38.104218 Å^3
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 7