2-{[3-(4-methoxyphenyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 820337
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N5O3/c1-24(2)21(28)25-11-4-12-26-18(15-25)13-17(23-26)14-22-20(27)10-7-16-5-8-19(29-3)9-6-16/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3,(H,22,27)
• InChIKey: ISUFPCIQQVPJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxyphenyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[3-(4-methoxyphenyl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[3-(4-methoxyphenyl)propanoyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.68
• LOG S: -2.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.6389352
• LogD (pH = 7.4): 0.6389633
• Log P: 0.63896364
• 摩尔折射率: 122.2004 cm^3
• 极化性: 42.341373 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.2887745
• 质子受体: 4
• 质子供体: 1