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

• ChemBase编号: 527868
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)10-22-6-5-7-23-16(11-22)8-15(20-23)9-19-18(24)17-13(3)21-25-14(17)4/h8,12H,5-7,9-11H2,1-4H3,(H,19,24)
• InChIKey: VSQNULFPKZQOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8938475
• LogD (pH = 7.4): -0.14043935
• Log P: 0.97098
• 摩尔折射率: 109.2709 cm^3
• 极化性: 36.389523 Å^3
• 极化表面积: 76.19 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: 1.27
• LOG S: -2.8
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5