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

• ChemBase编号: 672112
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H29FN4O2/c23-18-4-1-3-17(13-18)22(7-11-29-12-8-22)16-25-21(28)6-5-19-14-20-15-24-9-2-10-27(20)26-19/h1,3-4,13-14,24H,2,5-12,15-16H2,(H,25,28)
• InChIKey: UEEJGUFDIFCSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-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: 15.0312605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6786855
• LogD (pH = 7.4): -0.057259504
• Log P: 1.2171506
• 摩尔折射率: 121.19 cm^3
• 极化性: 42.225445 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.79
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6