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

• ChemBase编号: 637535
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: [nH]1c(nnc1c1cc(ccc1)C)NC(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1cccc(c1)C)NCC(c1ccccn1)N(C)C
• InChI: InChI=1S/C19H23N7O/c1-13-7-6-8-14(11-13)17-22-18(25-24-17)23-19(27)21-12-16(26(2)3)15-9-4-5-10-20-15/h4-11,16H,12H2,1-3H3,(H3,21,22,23,24,25,27)
• InChIKey: FCTMPFKRXUOIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.845975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7933533
• LogD (pH = 7.4): 1.8479565
• Log P: 1.8118944
• 摩尔折射率: 116.9794 cm^3
• 极化性: 40.060993 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.46
• LOG S: -2.66
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6