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

• ChemBase编号: 676526
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nn2c(c1)CN(CCC2)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H26N4O2/c1-4-10-23(14-16-8-5-6-9-19(16)26-3)20(25)18-13-17-15-22(2)11-7-12-24(17)21-18/h4-6,8-9,13H,1,7,10-12,14-15H2,2-3H3
• InChIKey: GXWRHUPINKKIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-5-methyl-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): 0.6040655
• LogD (pH = 7.4): 1.9814513
• Log P: 2.132833
• 摩尔折射率: 115.0163 cm^3
• 极化性: 39.133232 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6