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

• ChemBase编号: 672784
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12C(NCCc2[nH]cn1)(Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H17N3O/c1-14(8-10-2-4-11(18)5-3-10)13-12(6-7-17-14)15-9-16-13/h2-5,9,17-18H,6-8H2,1H3,(H,15,16)
• InChIKey: KBXPKWVWOSQYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.209407
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.959222
• LogD (pH = 7.4): 0.5918242
• Log P: 1.4650352
• 摩尔折射率: 70.8432 cm^3
• 极化性: 27.184649 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.98
• LOG S: -0.23
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2