5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-propyl-1H-pyrazole

• ChemBase编号: 642148
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CCc3n(c(nn3)Cc3ccccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-6-16-14-17(22-21-16)20(27)25-10-9-18-23-24-19(26(18)12-11-25)13-15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3,(H,21,22)
• InChIKey: UBHRBRPVWIZBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-propyl-1H-pyrazole
• IUPAC传统名: 3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-propyl-2H-pyrazole
• 别名: 3-benzyl-7-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-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: 9.7672825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7367238
• LogD (pH = 7.4): 1.7353642
• Log P: 1.7371843
• 摩尔折射率: 106.2144 cm^3
• 极化性: 38.948254 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5