3-[5-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

• ChemBase编号: 534733
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)C1CC=CCC1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(21-16-7-8-16)10-9-17-13-18-14-23(11-4-12-24(18)22-17)20(26)15-5-2-1-3-6-15/h1-2,13,15-16H,3-12,14H2,(H,21,25)
• InChIKey: BMEMGVSSXAZCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(cyclohex-3-ene-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• 别名: 3-[5-(3-cyclohexen-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.25634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9678942
• LogD (pH = 7.4): 0.9679437
• Log P: 0.9679444
• 摩尔折射率: 112.2829 cm^3
• 极化性: 38.435802 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5