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

• ChemBase编号: 786440
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n12c(nnc1CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)Cc1cnccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C20H27N7/c1-20(2,3)17-12-16(22-23-17)14-26-8-6-18-24-25-19(27(18)10-9-26)11-15-5-4-7-21-13-15/h4-5,7,12-13H,6,8-11,14H2,1-3H3,(H,22,23)
• InChIKey: KWAMMVCKDRUVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(5-tert-butyl-1H-pyrazol-3-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-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-[(5-tert-butyl-1H-pyrazol-3-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: 13.91505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51461715
• LogD (pH = 7.4): 1.2215279
• Log P: 1.5129697
• 摩尔折射率: 108.0527 cm^3
• 极化性: 40.25142 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -0.53
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5