N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 720709
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19FN6O/c19-14-4-2-12(3-5-14)17-13(10-22-23-17)9-21-18(26)16-8-15-11-20-6-1-7-25(15)24-16/h2-5,8,10,20H,1,6-7,9,11H2,(H,21,26)(H,22,23)
• InChIKey: XYRVVWBNPWDSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.809949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.181155
• LogD (pH = 7.4): 0.5451811
• Log P: 1.432492
• 摩尔折射率: 107.867 cm^3
• 极化性: 36.908463 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.6
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4