N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 327771
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-20(18-12-16-13-21-10-5-11-24(16)23-18)22-17-8-4-9-19(17)26-14-15-6-2-1-3-7-15/h1-3,6-7,12,17,19,21H,4-5,8-11,13-14H2,(H,22,25)/t17-,19-/m1/s1
• InChIKey: LTFRUKPAWTXHPW-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.135121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73806083
• LogD (pH = 7.4): 0.9881562
• Log P: 1.8754551
• 摩尔折射率: 111.7249 cm^3
• 极化性: 38.66329 Å^3
• 极化表面积: 68.18 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: 1.78
• LOG S: -3.3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5