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

• ChemBase编号: 711915
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20F2N4O/c18-15-4-2-12(8-16(15)19)10-21-17(24)5-3-13-9-14-11-20-6-1-7-23(14)22-13/h2,4,8-9,20H,1,3,5-7,10-11H2,(H,21,24)
• InChIKey: OBXKUGZKMPPERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-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: 14.034446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7451019
• LogD (pH = 7.4): -0.123676024
• Log P: 1.150734
• 摩尔折射率: 98.2324 cm^3
• 极化性: 32.769527 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5