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

• ChemBase编号: 313655
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12C(N(Cc3cc(Cn4ncnc4)c(cc3)OC)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C19H24N6O/c1-3-17-19-16(21-12-22-19)6-7-24(17)9-14-4-5-18(26-2)15(8-14)10-25-13-20-11-23-25/h4-5,8,11-13,17H,3,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: FMAKQFPPXNLXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxyphenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-({4-ethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-methoxyphenyl]methyl}-1,2,4-triazole
• 别名: 4-ethyl-5-[4-methoxy-3-(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

• Acid pKa: 13.000454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.108966924
• LogD (pH = 7.4): 1.5500913
• Log P: 1.7327347
• 摩尔折射率: 113.1146 cm^3
• 极化性: 38.29677 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.58
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6