3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[2-methoxy-2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 641362
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C15H20N4O2S/c1-21-12(13-3-2-8-22-13)9-16-15(20)18-14-6-7-17-19(14)10-11-4-5-11/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H2,16,18,20)
• InChIKey: NIWJFTDONSSTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[2-methoxy-2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[2-methoxy-2-(thiophen-2-yl)ethyl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[2-methoxy-2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.326697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0488946
• LogD (pH = 7.4): 2.0489597
• Log P: 2.0489612
• 摩尔折射率: 96.8093 cm^3
• 极化性: 32.383045 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.62
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7