3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(1S)-2-hydroxy-1-phenylethyl]urea

• ChemBase编号: 553151
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C16H20N4O2/c21-11-14(13-4-2-1-3-5-13)18-16(22)19-15-8-9-17-20(15)10-12-6-7-12/h1-5,8-9,12,14,21H,6-7,10-11H2,(H2,18,19,22)/t14-/m1/s1
• InChIKey: WONJTVBWHFCRLQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[(1S)-2-hydroxy-1-phenylethyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[(1S)-2-hydroxy-1-phenylethyl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[(1S)-2-hydroxy-1-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.286401
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4928868
• LogD (pH = 7.4): 1.4929519
• Log P: 1.4929532
• 摩尔折射率: 95.1682 cm^3
• 极化性: 31.773977 Å^3
• 极化表面积: 79.18 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: 3
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.01
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6