N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 346503
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)F)C)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H26FN5O2/c1-14-11-15(5-6-17(14)21)20(28)25-8-4-9-26-16(13-25)12-18(23-26)19(27)22-7-10-24(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,27)
• InChIKey: JOTGSUCIWGERSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5208092
• LogD (pH = 7.4): 0.22777471
• Log P: 1.3669419
• 摩尔折射率: 118.0995 cm^3
• 极化性: 39.40632 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.32
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5