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

• ChemBase编号: 659217
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1ccc(OCc2occc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-14-21-15(2)24(23-14)11-4-10-20-19(25)22-16-6-8-17(9-7-16)27-13-18-5-3-12-26-18/h3,5-9,12H,4,10-11,13H2,1-2H3,(H2,20,22,25)
• InChIKey: NRXIRWKWZVHIBR-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-[4-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[4-(2-furylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.197176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1405487
• LogD (pH = 7.4): 2.1414907
• Log P: 2.1415029
• 摩尔折射率: 114.0581 cm^3
• 极化性: 38.077377 Å^3
• 极化表面积: 94.21 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 8