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

• ChemBase编号: 594299
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CC1CCCN(C1)C)CC(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-26-20(14-19(22-26)13-17(2)3)21(27)25-11-9-24(10-12-25)16-18-7-6-8-23(4)15-18/h14,17-18H,5-13,15-16H2,1-4H3
• InChIKey: BTBHJURFWMQOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-[(1-methylpiperidin-3-yl)methyl]piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[(1-methyl-3-piperidinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.232878
• LogD (pH = 7.4): -0.15804958
• Log P: 1.9154843
• 摩尔折射率: 123.0477 cm^3
• 极化性: 42.71684 Å^3
• 极化表面积: 44.61 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: 1.33
• LOG S: -3.07
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6