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

• ChemBase编号: 772116
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(ncoc1C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ncoc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)9-21-5-4-6-22-15(10-21)7-14(20-22)8-18-17(23)16-13(3)24-11-19-16/h7,11-12H,4-6,8-10H2,1-3H3,(H,18,23)
• InChIKey: RPCBWTLZKMHDBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.062012
• LogD (pH = 7.4): -0.3086126
• Log P: 0.80280614
• 摩尔折射率: 103.5748 cm^3
• 极化性: 34.63274 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: 0.63
• LOG S: -2.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5