methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 587122
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H18FN5O3/c1-28-19(27)16-9-14-11-24(6-3-7-25(14)23-16)18(26)15-10-21-22-17(15)12-4-2-5-13(20)8-12/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,21,22)
• InChIKey: QBRCTUUWWCBGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.521216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9012692
• LogD (pH = 7.4): 1.90097
• Log P: 1.9012963
• 摩尔折射率: 111.541 cm^3
• 极化性: 38.109932 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.1
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4