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

• ChemBase编号: 366197
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: O=C(NCc1onc(c1)CC(C)C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H27N5O2/c1-13(2)8-15-10-17(25-22-15)12-20-18(24)5-4-14-9-16-11-19-6-3-7-23(16)21-14/h9-10,13,19H,3-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: VBMDWUKURKSJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(3-isobutyl-5-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: 13.5970335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1824682
• LogD (pH = 7.4): -0.56103945
• Log P: 0.7133704
• 摩尔折射率: 107.4871 cm^3
• 极化性: 36.668976 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7