N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 392112
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H29FN4O/c23-18-7-5-16(6-8-18)13-17-3-1-4-21(17)25-22(28)10-9-19-14-20-15-24-11-2-12-27(20)26-19/h5-8,14,17,21,24H,1-4,9-13,15H2,(H,25,28)/t17-,21-/m0/s1
• InChIKey: CFYJCSQBBZJHJZ-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.010503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31422997
• LogD (pH = 7.4): 1.3071961
• Log P: 2.5816061
• 摩尔折射率: 118.9842 cm^3
• 极化性: 41.517597 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6