N-cyclopropyl-5-(3-hydroxybenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 492065
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(O)ccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H20N4O3/c23-15-4-1-3-12(9-15)18(25)21-7-2-8-22-14(11-21)10-16(20-22)17(24)19-13-5-6-13/h1,3-4,9-10,13,23H,2,5-8,11H2,(H,19,24)
• InChIKey: XWPYBRVDJMMMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(3-hydroxybenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(3-hydroxybenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(3-hydroxybenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8539643
• LogD (pH = 7.4): 0.8379666
• Log P: 0.85417324
• 摩尔折射率: 104.0149 cm^3
• 极化性: 34.488228 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.4
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3