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

• ChemBase编号: 500160
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(no1)Cl)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H20ClN5O3/c1-11(23)21-5-2-6-22-13(10-21)7-12(19-22)9-18-16(24)4-3-14-8-15(17)20-25-14/h7-8H,2-6,9-10H2,1H3,(H,18,24)
• InChIKey: HIEMYJZAOLMXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(3-chloroisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.035388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36433917
• LogD (pH = 7.4): -0.36431122
• Log P: -0.36431077
• 摩尔折射率: 104.6067 cm^3
• 极化性: 34.913795 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.12
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5