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

• ChemBase编号: 847752
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1CCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)17(24)21-8-5-9-22-15(12-21)10-14(19-22)11-18-16(23)13-6-3-4-7-13/h10,13H,3-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: PUIMBPOOUFBTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopentylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(cyclopentylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(cyclopentylcarbonyl)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: 14.236116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18663152
• LogD (pH = 7.4): 0.18665956
• Log P: 0.18665998
• 摩尔折射率: 103.0155 cm^3
• 极化性: 35.03782 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: 0.13
• LOG S: -3.05
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3