1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 716658
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CCN(CC3OCCC3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C16H26N4O2/c1-3-20-13(2)15(11-17-20)16(21)19-8-6-18(7-9-19)12-14-5-4-10-22-14/h11,14H,3-10,12H2,1-2H3
• InChIKey: SAFZIXLOTPVMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydrofuran-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7965332
• LogD (pH = 7.4): 0.42406338
• Log P: 0.52117616
• 摩尔折射率: 98.0363 cm^3
• 极化性: 32.69369 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4