2-[(cyclohexylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 523565
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)C1CCCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CCCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-21(2)18(25)22-9-6-10-23-16(13-22)11-15(20-23)12-19-17(24)14-7-4-3-5-8-14/h11,14H,3-10,12-13H2,1-2H3,(H,19,24)
• InChIKey: NGYAITSMHSKAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclohexylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(cyclohexylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(cyclohexylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2831745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63120013
• LogD (pH = 7.4): 0.6312282
• Log P: 0.6312286
• 摩尔折射率: 107.6165 cm^3
• 极化性: 36.873028 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3