2-[5-(1H-imidazol-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 732831
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2nc[nH]c2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H21N7/c1-2-8-27-17-6-4-3-5-15(17)25-20(27)19-18-16(23-13-24-18)7-9-26(19)11-14-10-21-12-22-14/h2-6,10,12-13,19H,1,7-9,11H2,(H,21,22)(H,23,24)
• InChIKey: FLFDUWUJYYESRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(1H-imidazol-4-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 4-(1-allyl-1H-benzimidazol-2-yl)-5-(1H-imidazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.604296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43185285
• LogD (pH = 7.4): 1.784897
• Log P: 1.851466
• 摩尔折射率: 104.181 cm^3
• 极化性: 40.834072 Å^3
• 极化表面积: 78.42 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: 2
• Log P: 1.09
• LOG S: -1.74
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5