1-[4-(oxolan-2-ylmethoxy)phenyl]-3-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 626694
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nnc1)CCNC(=O)Nc1ccc(OCC2OCCC2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-14(2)24-13-21-23-18(24)9-10-20-19(25)22-15-5-7-16(8-6-15)27-12-17-4-3-11-26-17/h5-8,13-14,17H,3-4,9-12H2,1-2H3,(H2,20,22,25)
• InChIKey: WCSQNFHUXSJHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxolan-2-ylmethoxy)phenyl]-3-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 3-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.206848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3146408
• LogD (pH = 7.4): 1.3147922
• Log P: 1.3147942
• 摩尔折射率: 105.0864 cm^3
• 极化性: 39.034943 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8