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

• ChemBase编号: 467447
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)14-24-10-3-11-25-19(15-24)12-18(23-25)13-22-21(27)9-6-17-4-7-20(26)8-5-17/h4-5,7-8,12,16,26H,3,6,9-11,13-15H2,1-2H3,(H,22,27)
• InChIKey: VSLVHTJMFOTYMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.544267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4670489
• LogD (pH = 7.4): 1.2833539
• Log P: 2.1667109
• 摩尔折射率: 118.721 cm^3
• 极化性: 41.350956 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7