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

• ChemBase编号: 774169
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(n[nH]c1C)CNC(=O)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)NCc1n[nH]c(n1)C)CC
• InChI: InChI=1S/C16H24N6O/c1-4-22(5-2)11-13-7-6-8-14(9-13)19-16(23)17-10-15-18-12(3)20-21-15/h6-9H,4-5,10-11H2,1-3H3,(H2,17,19,23)(H,18,20,21)
• InChIKey: LBPHWBAOHLDWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.327088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2977878
• LogD (pH = 7.4): 0.3493651
• Log P: 1.3993576
• 摩尔折射率: 93.9598 cm^3
• 极化性: 34.356995 Å^3
• 极化表面积: 85.94 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: 3
• Log P: 1.38
• LOG S: -2.69
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7