1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase编号: 540675
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CCc1ccccn1)C
• InChI: InChI=1S/C19H27N5O/c1-3-6-17-15-18(22(2)21-17)19(25)24-13-11-23(12-14-24)10-8-16-7-4-5-9-20-16/h4-5,7,9,15H,3,6,8,10-14H2,1-2H3
• InChIKey: RPIIFWNHVNKWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(2-pyridinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4411643
• LogD (pH = 7.4): 1.5054613
• Log P: 1.567979
• 摩尔折射率: 110.2131 cm^3
• 极化性: 37.6474 Å^3
• 极化表面积: 54.26 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: 0.08
• LOG S: -1.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6