2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 832066
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(oc1C)C)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-8-16(13(2)26-12)17(24)19-10-14-9-15-11-22(18(25)21(3)4)6-5-7-23(15)20-14/h8-9H,5-7,10-11H2,1-4H3,(H,19,24)
• InChIKey: TWNIQVYZOWUODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2,5-dimethyl-3-furoyl)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: 14.411067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08875939
• LogD (pH = 7.4): -0.08873136
• Log P: -0.08873097
• 摩尔折射率: 109.8976 cm^3
• 极化性: 36.374306 Å^3
• 极化表面积: 83.61 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3