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

• ChemBase编号: 789584
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCNC(=O)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCNC(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-15(25)20-9-8-19(26)21-13-16-12-18-14-23(10-5-11-24(18)22-16)17-6-3-2-4-7-17/h12,17H,2-11,13-14H2,1H3,(H,20,25)(H,21,26)
• InChIKey: CZSOGPRHMKOESP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4788072
• LogD (pH = 7.4): -0.7055718
• Log P: 0.10802552
• 摩尔折射率: 112.1901 cm^3
• 极化性: 39.01383 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6