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

• ChemBase编号: 675282
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(N(Cc1ccncc1)CCCC)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-3-4-13-27(15-18-9-11-22-12-10-18)21(28)24-19-7-5-17(6-8-19)14-20-23-16(2)25-26-20/h5-12H,3-4,13-15H2,1-2H3,(H,24,28)(H,23,25,26)
• InChIKey: VJEXZKBRNZKSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2408495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.04451
• LogD (pH = 7.4): 2.1552734
• Log P: 2.15701
• 摩尔折射率: 112.4947 cm^3
• 极化性: 41.453125 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.29
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8