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

• ChemBase编号: 854007
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nn2c(c1)CNCCC2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-20(2)14-21(20,16-8-5-4-6-9-16)15-24(3)19(26)18-12-17-13-22-10-7-11-25(17)23-18/h4-6,8-9,12,22H,7,10-11,13-15H2,1-3H3
• InChIKey: NFZGDLSXZVGDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28191838
• LogD (pH = 7.4): 1.4443551
• Log P: 2.3311818
• 摩尔折射率: 114.9419 cm^3
• 极化性: 39.81479 Å^3
• 极化表面积: 50.16 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: 2.43
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4