1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 729802
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(NC(=O)N(Cc2nc(no2)CC)CC)n(ncc1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1Cc1cccs1)Cc1onc(n1)CC
• InChI: InChI=1S/C16H20N6O2S/c1-3-13-18-15(24-20-13)11-21(4-2)16(23)19-14-7-8-17-22(14)10-12-6-5-9-25-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,23)
• InChIKey: RZBIZTUPUKXWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.170422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6819937
• LogD (pH = 7.4): 2.6820517
• Log P: 2.682053
• 摩尔折射率: 107.6059 cm^3
• 极化性: 35.2515 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7