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

• ChemBase编号: 389106
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c12n(nc(c1)CNC(=O)CN1CC(O)CCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H31N5O3/c26-18-6-2-7-23(13-18)14-19(27)21-11-16-10-17-12-24(8-3-9-25(17)22-16)20(28)15-4-1-5-15/h10,15,18,26H,1-9,11-14H2,(H,21,27)
• InChIKey: NRLSQHIRHJJAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2459517
• LogD (pH = 7.4): -0.8599808
• Log P: -0.7047543
• 摩尔折射率: 116.8769 cm^3
• 极化性: 40.851078 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.68
• LOG S: -2.77
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5