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

• ChemBase编号: 843218
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-6-7-15(2)18(10-14)19(26)21-12-16-11-17-13-24(20(27)23(3)4)8-5-9-25(17)22-16/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,21,26)
• InChIKey: ROGVMNCJAPHESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,5-dimethylphenyl)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-dimethylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2,5-dimethylbenzoyl)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: 15.184632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3987151
• LogD (pH = 7.4): 1.3987433
• Log P: 1.3987436
• 摩尔折射率: 117.1672 cm^3
• 极化性: 39.445538 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: 1.76
• LOG S: -3.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3