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

• ChemBase编号: 377642
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCCC1CCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCCC1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-25-15-19(24)20-13-17-12-18-14-22(10-5-11-23(18)21-17)9-4-8-16-6-2-3-7-16/h12,16H,2-11,13-15H2,1H3,(H,20,24)
• InChIKey: MXOCCCNTAJLFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.270727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1664271
• LogD (pH = 7.4): 0.6076704
• Log P: 1.4838022
• 摩尔折射率: 110.5494 cm^3
• 极化性: 38.487125 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8