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

• ChemBase编号: 487085
• 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)NC1CCCC1)CCCN(C(=O)CCOC)C2
• Canonical SMILES: COCCC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-12-9-19(25)22-10-4-11-23-17(14-22)13-16(21-23)7-8-18(24)20-15-5-2-3-6-15/h13,15H,2-12,14H2,1H3,(H,20,24)
• InChIKey: NXMLVIZBEXZROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16834307
• LogD (pH = 7.4): 0.1683917
• Log P: 0.16839233
• 摩尔折射率: 110.3189 cm^3
• 极化性: 38.27811 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.01
• LOG S: -3.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7