3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)urea

• ChemBase编号: 681482
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1ccco1
• InChI: InChI=1S/C13H16N4O2/c1-17-12(7-11(16-17)9-4-5-9)15-13(18)14-8-10-3-2-6-19-10/h2-3,6-7,9H,4-5,8H2,1H3,(H2,14,15,18)
• InChIKey: KZGWMRJXUNVTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-(furan-2-ylmethyl)urea
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N'-(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.313728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3138063
• LogD (pH = 7.4): 1.3141195
• Log P: 1.314124
• 摩尔折射率: 81.6453 cm^3
• 极化性: 26.135283 Å^3
• 极化表面积: 72.09 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.57
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4