1-[2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)ethyl]-1H-imidazole

• ChemBase编号: 663329
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-25-18-4-2-3-15(19(18)26-10-9-23-8-6-20-14-23)11-24-7-5-16-17(12-24)22-13-21-16/h2-4,6,8,13-14H,5,7,9-12H2,1H3,(H,21,22)
• InChIKey: NQQSKDGSNFHZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)ethyl]-1H-imidazole
• IUPAC传统名: 1-[2-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyphenoxy)ethyl]imidazole
• 别名: 5-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53590053
• LogD (pH = 7.4): 0.78044903
• Log P: 0.9248901
• 摩尔折射率: 99.8103 cm^3
• 极化性: 38.025818 Å^3
• 极化表面积: 68.2 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: 1
• Log P: 0.43
• LOG S: -1.14
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 7