3-({7-[(2-butyl-1H-imidazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 817363
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(nnc1CCN(Cc1nc([nH]c1)CCCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCn2c(CC1)nnc2Cc1cccnc1
• InChI: InChI=1S/C20H27N7/c1-2-3-6-18-22-14-17(23-18)15-26-9-7-19-24-25-20(27(19)11-10-26)12-16-5-4-8-21-13-16/h4-5,8,13-14H,2-3,6-7,9-12,15H2,1H3,(H,22,23)
• InChIKey: IMBFJLDCMROKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(2-butyl-1H-imidazol-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(2-butyl-1H-imidazol-4-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 13.286633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1145607
• LogD (pH = 7.4): 0.94166666
• Log P: 1.3379962
• 摩尔折射率: 107.0463 cm^3
• 极化性: 40.259953 Å^3
• 极化表面积: 75.52 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: 0.36
• LOG S: 0.14
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7