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

• ChemBase编号: 757252
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)CCN1CCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-15(2)16-14-17(20(3)19-16)18(24)23-12-10-22(11-13-23)9-8-21-6-4-5-7-21/h14-15H,4-13H2,1-3H3
• InChIKey: VWHKGXYBSDDCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(1-pyrrolidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1351624
• LogD (pH = 7.4): -0.86566323
• Log P: 1.2655532
• 摩尔折射率: 109.1138 cm^3
• 极化性: 37.19276 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.29
• LOG S: -3.19
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5