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

• ChemBase编号: 320962
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H20N6O3/c1-28-19(27)14-10-13-11-24(8-5-9-25(13)23-14)18(26)16-15(17(20)22-21-16)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H3,20,21,22)
• InChIKey: ICJQEGJENODCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-amino-4-phenyl-1H-pyrazol-3-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: 12.235979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0189145
• LogD (pH = 7.4): 1.0189526
• Log P: 1.0189594
• 摩尔折射率: 115.2783 cm^3
• 极化性: 39.55141 Å^3
• 极化表面积: 119.13 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: 2
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 119.13 Å^2
• 可自由旋转的化学键: 4