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

• ChemBase编号: 329592
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c12n(nc(c1)CNC(=O)C/C=C/C)CCCN(C2)C1CCCCC1
• Canonical SMILES: C/C=C/CC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-3-10-19(24)20-14-16-13-18-15-22(11-7-12-23(18)21-16)17-8-5-4-6-9-17/h2-3,13,17H,4-12,14-15H2,1H3,(H,20,24)/b3-2+
• InChIKey: VTCSXMHQBZKWSD-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38278502
• LogD (pH = 7.4): 1.3904502
• Log P: 2.2040474
• 摩尔折射率: 109.6327 cm^3
• 极化性: 37.550304 Å^3
• 极化表面积: 50.16 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: 2.09
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5