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

• ChemBase编号: 760139
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c1-27-18-6-3-2-5-17(18)25-13-14(11-22-25)10-21-19(26)16-9-15-12-20-7-4-8-24(15)23-16/h2-3,5-6,9,11,13,20H,4,7-8,10,12H2,1H3,(H,21,26)
• InChIKey: WKZZOXJZYNTCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7328774
• LogD (pH = 7.4): -0.006632238
• Log P: 0.88067764
• 摩尔折射率: 114.0239 cm^3
• 极化性: 39.09533 Å^3
• 极化表面积: 86.0 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.87
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5