1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 849745
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CC1CCCO1)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-23-18(13-16(20-23)12-15(2)3)19(24)22-9-7-21(8-10-22)14-17-6-5-11-25-17/h13,15,17H,4-12,14H2,1-3H3
• InChIKey: WMTRRHZIEROTQP-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-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2-furanylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4934888
• LogD (pH = 7.4): 1.7092865
• Log P: 1.8051097
• 摩尔折射率: 111.1321 cm^3
• 极化性: 38.205967 Å^3
• 极化表面积: 50.6 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: 0.51
• LOG S: -2.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6