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

• ChemBase编号: 504500
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N6O/c1-17-3-2-4-19(13-17)26-11-9-25(10-12-26)7-5-21(28)23-15-18-14-20-16-22-6-8-27(20)24-18/h2-4,13-14,22H,5-12,15-16H2,1H3,(H,23,28)
• InChIKey: VFQMFWHZHMRFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.520182
• LogD (pH = 7.4): -0.08276813
• Log P: 1.1141902
• 摩尔折射率: 123.2311 cm^3
• 极化性: 42.609936 Å^3
• 极化表面积: 65.43 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: 2
• Log P: 0.19
• LOG S: -3.46
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 6