3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1-[(2-methylpyridin-4-yl)methyl]urea

• ChemBase编号: 544231
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(NC(=O)N(Cc2cc(ncc2)C)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)Nc1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O/c1-13-10-15(8-9-19-13)12-24(2)18(25)21-17-20-16(22-23-17)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,21,22,23,25)
• InChIKey: XPVQWHCZCAMORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1-[(2-methylpyridin-4-yl)methyl]urea
• IUPAC传统名: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylpyridin-4-yl)methyl]urea
• 别名: N'-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 7.5836363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4587162
• LogD (pH = 7.4): 2.6451926
• Log P: 2.7468014
• 摩尔折射率: 98.1194 cm^3
• 极化性: 35.931133 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.23
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5