3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 667127
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NCC(Cc2occc2)CO)cc1)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H23N5O3/c1-13-21-18(24-23-13)10-14-4-6-16(7-5-14)22-19(26)20-11-15(12-25)9-17-3-2-8-27-17/h2-8,15,25H,9-12H2,1H3,(H2,20,22,26)(H,21,23,24)
• InChIKey: DQJXJGUBTVNHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241845
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.43163708
• LogD (pH = 7.4): 0.43443555
• Log P: 0.43452743
• 摩尔折射率: 104.0837 cm^3
• 极化性: 38.034637 Å^3
• 极化表面积: 116.07 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: 4
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 116.07 Å^2
• 可自由旋转的化学键: 8