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

• ChemBase编号: 563261
• 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(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-14(2)16-13-17(21(4)19-16)18(24)23-11-9-22(10-12-23)15-5-7-20(3)8-6-15/h13-15H,5-12H2,1-4H3
• InChIKey: VEEVOWSAAXEHTA-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-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9120836
• LogD (pH = 7.4): -0.84790945
• Log P: 0.8679174
• 摩尔折射率: 109.0048 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.97
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3