5-acetyl-N-methyl-N-(quinolin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 551888
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C21H23N5O2/c1-15(27)25-8-5-9-26-18(14-25)11-20(23-26)21(28)24(2)13-16-10-17-6-3-4-7-19(17)22-12-16/h3-4,6-7,10-12H,5,8-9,13-14H2,1-2H3
• InChIKey: AYBWEUZROFRTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-(quinolin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-(quinolin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92448986
• LogD (pH = 7.4): 0.94355434
• Log P: 0.9438034
• 摩尔折射率: 117.5829 cm^3
• 极化性: 41.388805 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3