3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[3-(furan-2-yl)phenyl]urea

• ChemBase编号: 629448
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1cc(c2occc2)ccc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-18(20-12-21-24)17(13-8-9-13)23-19(25)22-15-6-3-5-14(11-15)16-7-4-10-26-16/h3-7,10-13,17H,2,8-9H2,1H3,(H2,22,23,25)
• InChIKey: LYSLPHQWOWPQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[3-(furan-2-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-yl)phenyl]urea
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[3-(2-furyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.266571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6968422
• LogD (pH = 7.4): 2.6968791
• Log P: 2.6968803
• 摩尔折射率: 110.4745 cm^3
• 极化性: 38.073418 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.1
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6