3-[5-(2-cyclopentylacetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 828493
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C(=O)CC1CCCC1)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H30N4O3/c24-11-8-20-18(25)7-6-16-13-17-14-22(9-3-10-23(17)21-16)19(26)12-15-4-1-2-5-15/h13,15,24H,1-12,14H2,(H,20,25)
• InChIKey: FZWBZXUWIAIKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclopentylacetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclopentylacetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(cyclopentylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.071674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08181742
• LogD (pH = 7.4): -0.08176834
• Log P: -0.08176771
• 摩尔折射率: 110.2215 cm^3
• 极化性: 38.207436 Å^3
• 极化表面积: 87.46 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: -0.04
• LOG S: -3.12
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7