3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-[5-(dimethylamino)-2-methylphenyl]urea

• ChemBase编号: 493906
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c([nH]nc1CCNC(=O)Nc1cc(N(C)C)ccc1C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)N(C)C)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H21N7O/c1-9-4-5-10(21(2)3)8-11(9)17-14(22)16-7-6-12-18-13(15)20-19-12/h4-5,8H,6-7H2,1-3H3,(H2,16,17,22)(H3,15,18,19,20)
• InChIKey: RWTQTBCIUFDHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-[5-(dimethylamino)-2-methylphenyl]urea
• IUPAC传统名: 3-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-1-[5-(dimethylamino)-2-methylphenyl]urea
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-N'-[5-(dimethylamino)-2-methylphenyl]urea

理论计算性质

JChem

• Acid pKa: 8.450672
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.83307
• LogD (pH = 7.4): 1.891871
• Log P: 1.929097
• 摩尔折射率: 89.8221 cm^3
• 极化性: 31.454226 Å^3
• 极化表面积: 111.96 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: 3
• 质子供体: 4
• Log P: 1.12
• LOG S: -2.37
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 5