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

• ChemBase编号: 607661
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H21N5O3/c1-10-15(11(2)24-19-10)16(23)17-8-13-7-14-9-20(12(3)22)5-4-6-21(14)18-13/h7H,4-6,8-9H2,1-3H3,(H,17,23)
• InChIKey: YRFKKXSCMINULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(5-acetyl-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: 13.157582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0464666
• LogD (pH = 7.4): -1.04643
• Log P: -1.0464288
• 摩尔折射率: 99.7979 cm^3
• 极化性: 32.546307 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 3