3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea

• ChemBase编号: 841783
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(NC(=O)N(Cc2cscc2)CC2OCCC2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C18H24N4O2S/c23-18(20-17-5-7-19-22(17)11-14-3-4-14)21(10-15-6-9-25-13-15)12-16-2-1-8-24-16/h5-7,9,13-14,16H,1-4,8,10-12H2,(H,20,23)
• InChIKey: QPGZOAUURRQIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(thiophen-3-ylmethyl)urea
• 别名: N'-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.209901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5459292
• LogD (pH = 7.4): 2.5459938
• Log P: 2.5459952
• 摩尔折射率: 109.4629 cm^3
• 极化性: 37.162373 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.99
• LOG S: -3.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7