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

• ChemBase编号: 432178
• 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)c1c(cc(cc1)C)O)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-6-16(17(25)9-13)18(26)20-11-14-10-15-12-23(19(27)22(2)3)7-4-8-24(15)21-14/h5-6,9-10,25H,4,7-8,11-12H2,1-3H3,(H,20,26)
• InChIKey: YJBQGYFVPJFDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxy-4-methylphenyl)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-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-hydroxy-4-methylbenzoyl)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: 8.290931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2310312
• LogD (pH = 7.4): 1.1796294
• Log P: 1.2317569
• 摩尔折射率: 114.1069 cm^3
• 极化性: 38.316044 Å^3
• 极化表面积: 90.7 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: 2
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3