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

• ChemBase编号: 395236
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H23N5O2/c1-11-15(12(2)23-20-11)4-5-16(22)18-9-13-8-14-10-17-6-3-7-21(14)19-13/h8,17H,3-7,9-10H2,1-2H3,(H,18,22)
• InChIKey: XRWKAYMONKOBCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.11726
• LogD (pH = 7.4): -1.4887128
• Log P: -0.23163708
• 摩尔折射率: 98.8844 cm^3
• 极化性: 32.923103 Å^3
• 极化表面积: 84.98 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: 2
• Log P: -0.87
• LOG S: -2.08
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5