5-(propan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 694921
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)25-10-5-11-26-15(13-25)12-19(24-26)20(27)21-9-8-18-16-6-3-4-7-17(16)22-23-18/h12,14H,3-11,13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: QLYMARWIMJDJFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3134216
• LogD (pH = 7.4): 1.3412126
• Log P: 1.7192763
• 摩尔折射率: 119.1498 cm^3
• 极化性: 40.154526 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 1.27
• LOG S: -2.98
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5