2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 556089
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N7O2/c1-13-8-17(20)26(22-13)12-18(27)21-10-15-9-16-11-24(6-3-7-25(16)23-15)19(28)14-4-2-5-14/h8-9,14H,2-7,10-12,20H2,1H3,(H,21,27)
• InChIKey: SBTMSMRNHGHKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.217029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9004259
• LogD (pH = 7.4): -0.8778414
• Log P: -0.8775452
• 摩尔折射率: 126.8919 cm^3
• 极化性: 39.541103 Å^3
• 极化表面积: 111.07 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: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.59
• 极化表面积: 111.07 Å^2
• 可自由旋转的化学键: 5