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

• ChemBase编号: 446744
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-3-5-16(6-4-15)20-12-18(25-28-20)13-23-21(27)8-7-17-11-19-14-22-9-2-10-26(19)24-17/h3-6,11-12,22H,2,7-10,13-14H2,1H3,(H,23,27)
• InChIKey: BDYPLRGHDOAKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{[5-(4-methylphenyl)-3-isoxazolyl]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: 15.176599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5038414
• LogD (pH = 7.4): 0.11758517
• Log P: 1.3919953
• 摩尔折射率: 118.7743 cm^3
• 极化性: 42.080585 Å^3
• 极化表面积: 84.98 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6