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

• ChemBase编号: 745430
• 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)CC1CCCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC1CCCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)19(26)23-9-6-10-24-17(14-23)12-16(21-24)13-20-18(25)11-15-7-4-3-5-8-15/h12,15H,3-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: UIFGGISCUDMCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-cyclohexylacetamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(2-cyclohexylacetamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(cyclohexylacetyl)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: 15.507628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8198016
• LogD (pH = 7.4): 0.81982976
• Log P: 0.8198301
• 摩尔折射率: 112.1916 cm^3
• 极化性: 38.709206 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4