1-butyl-3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 555103
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(NC(=O)N(Cc2sc(cc2)C)CCCC)n(ncc1)Cc1occc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccnn1Cc1ccco1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-4-11-22(14-17-8-7-15(2)26-17)19(24)21-18-9-10-20-23(18)13-16-6-5-12-25-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,21,24)
• InChIKey: RLTIMGZAVIPBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-butyl-3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-butyl-N'-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.17255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2336903
• LogD (pH = 7.4): 4.2337465
• Log P: 4.233748
• 摩尔折射率: 114.9837 cm^3
• 极化性: 38.771046 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.21
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8