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

• ChemBase编号: 581470
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23FN4O2/c20-15-4-2-14(3-5-15)19(6-9-26-13-19)12-22-18(25)17-10-16-11-21-7-1-8-24(16)23-17/h2-5,10,21H,1,6-9,11-13H2,(H,22,25)
• InChIKey: CJBXWTYNAQKTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-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: 14.05272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5978891
• LogD (pH = 7.4): 0.12831946
• Log P: 1.0156897
• 摩尔折射率: 107.8344 cm^3
• 极化性: 36.520523 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4