1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one

• ChemBase编号: 689399
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CN(Cc2nn3c(c2)CNCCC3)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O/c1-15-8-16(2)10-18(9-15)24-7-6-23(14-20(24)26)13-17-11-19-12-21-4-3-5-25(19)22-17/h8-11,21H,3-7,12-14H2,1-2H3
• InChIKey: QYPWJJIVBKSMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5096773
• LogD (pH = 7.4): 0.16450101
• Log P: 1.4224284
• 摩尔折射率: 114.595 cm^3
• 极化性: 39.53814 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3