1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea

• ChemBase编号: 542845
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c2cc(NC(=O)NCCCn3c(ncc3)C(C)C)c(cc2)C)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)18-20-8-10-25(18)9-4-7-21-19(27)24-17-11-16(6-5-15(17)3)26-12-22-23-13-26/h5-6,8,10-14H,4,7,9H2,1-3H3,(H2,21,24,27)
• InChIKey: GNPYWBXPIPWOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea
• IUPAC传统名: 3-[3-(2-isopropylimidazol-1-yl)propyl]-1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.519072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7790846
• LogD (pH = 7.4): 1.5925215
• Log P: 1.7506944
• 摩尔折射率: 118.1482 cm^3
• 极化性: 39.850048 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7