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

• ChemBase编号: 558666
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nc(c1)CNC(=O)C(n1nccc1)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-16(25-9-5-7-20-25)17(26)19-12-14-11-15-13-23(18(27)22(2)3)8-6-10-24(15)21-14/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3,(H,19,26)
• InChIKey: LLUXYHSWPJRXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28868496
• LogD (pH = 7.4): -0.28855428
• Log P: -0.28855205
• 摩尔折射率: 123.8345 cm^3
• 极化性: 38.503544 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5