2-[4-(3-methylphenyl)piperazin-1-yl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 435338
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1cccc(c1)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H30N6O/c1-17-4-2-5-19(12-17)26-10-8-25(9-11-26)16-21(28)23-14-18-13-20-15-22-6-3-7-27(20)24-18/h2,4-5,12-13,22H,3,6-11,14-16H2,1H3,(H,23,28)
• InChIKey: LYQSWWODXYCCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.755466
• LogD (pH = 7.4): -0.34861276
• Log P: 0.93713725
• 摩尔折射率: 123.3971 cm^3
• 极化性: 42.609993 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.72
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 5