1-{[5-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,4-dimethylphenyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 532079
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: N1(C(c2c([nH]cn2)CC1)C1CC1)Cc1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCc2c(C1C1CC1)nc[nH]2)Cn1cncn1
• InChI: InChI=1S/C21H26N6/c1-14-7-15(2)18(10-27-13-22-11-25-27)8-17(14)9-26-6-5-19-20(24-12-23-19)21(26)16-3-4-16/h7-8,11-13,16,21H,3-6,9-10H2,1-2H3,(H,23,24)
• InChIKey: ZZHCQQPSFVIZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,4-dimethylphenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,4-dimethylphenyl]methyl}-1,2,4-triazole
• 别名: 4-cyclopropyl-5-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 1.2634295
• LogD (pH = 7.4): 2.656962
• Log P: 2.8184955
• 摩尔折射率: 119.4032 cm^3
• 极化性: 40.41873 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.996896
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.79
• LOG S: -2.36
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1