2-{[2-(azepan-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 404766
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)19(27)24-10-7-11-25-17(14-24)12-16(21-25)13-20-18(26)15-23-8-5-3-4-6-9-23/h12H,3-11,13-15H2,1-2H3,(H,20,26)
• InChIKey: PIUUECSWLFNBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(azepan-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(azepan-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(azepan-1-ylacetyl)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: 13.837904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6951957
• LogD (pH = 7.4): -0.9402928
• Log P: -0.2958403
• 摩尔折射率: 116.5863 cm^3
• 极化性: 40.23831 Å^3
• 极化表面积: 73.71 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4