1-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 746208
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnn(c1)CCC)NC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-4-10-26-13-18(24-25-26)22-20(27)23-19(17-6-5-9-21-12-17)16-8-7-14(2)15(3)11-16/h5-9,11-13,19H,4,10H2,1-3H3,(H2,22,23,27)
• InChIKey: AVWNTPGPNPULKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.897635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8756626
• LogD (pH = 7.4): 3.938727
• Log P: 3.9397426
• 摩尔折射率: 118.1618 cm^3
• 极化性: 39.535454 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.69
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6