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

• ChemBase编号: 534547
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)23-9-4-10-24-16(13-23)11-15(21-24)12-20-18(25)14-5-7-17(27-3)8-6-14/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,20,25)
• InChIKey: VYGLNSZWVOSBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxyphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(4-methoxyphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(4-methoxybenzoyl)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: 14.867603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21420108
• LogD (pH = 7.4): 0.21422923
• Log P: 0.2142296
• 摩尔折射率: 113.548 cm^3
• 极化性: 38.457767 Å^3
• 极化表面积: 79.7 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: 1.01
• LOG S: -2.77
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4