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

• ChemBase编号: 700759
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cnoc1C
• InChI: InChI=1S/C16H23N5O2/c1-3-5-20-6-4-7-21-14(11-20)8-13(19-21)9-17-16(22)15-10-18-23-12(15)2/h8,10H,3-7,9,11H2,1-2H3,(H,17,22)
• InChIKey: VSHXTHJLJFSTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.060781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4574761
• LogD (pH = 7.4): -0.71990925
• Log P: 0.474637
• 摩尔折射率: 100.2078 cm^3
• 极化性: 32.798107 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: 0.46
• LOG S: -1.91
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5