N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethylpyridine-4-carboxamide

• ChemBase编号: 823018
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)CC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-15-10-14(6-7-20-15)18(26)21-12-16-11-17-13-24(19(27)23(2)3)8-5-9-25(17)22-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,21,26)
• InChIKey: GATXYFBUSGUMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethylpyridine-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethylpyridine-4-carboxamide
• 别名: 2-{[(2-ethylisonicotinoyl)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: 14.077307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02474608
• LogD (pH = 7.4): -0.0140044335
• Log P: -0.013865548
• 摩尔折射率: 114.1463 cm^3
• 极化性: 38.644257 Å^3
• 极化表面积: 83.36 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: 0.57
• LOG S: -2.39
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4