3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[2-(5-methylfuran-2-yl)phenyl]urea

• ChemBase编号: 461640
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c(c2oc(cc2)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1c1ccc(o1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-10-18(26-13)16-7-4-5-8-17(16)22-19(25)20-11-6-12-24-15(3)21-14(2)23-24/h4-5,7-10H,6,11-12H2,1-3H3,(H2,20,22,25)
• InChIKey: ZSZGUUMJQYQDRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.478358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.424271
• LogD (pH = 7.4): 2.4252098
• Log P: 2.4252253
• 摩尔折射率: 113.2682 cm^3
• 极化性: 38.64998 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: 2.59
• LOG S: -3.99
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6