3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 315060
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c2cc(NC(=O)NC(C3CC3)c3nc(ccc3)C)c(cc2)OC)cnnc1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1cccc(n1)C)C1CC1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c1-13-4-3-5-16(23-13)19(14-6-7-14)25-20(27)24-17-10-15(8-9-18(17)28-2)26-11-21-22-12-26/h3-5,8-12,14,19H,6-7H2,1-2H3,(H2,24,25,27)
• InChIKey: SKOJWUYMNIQQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-N'-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.835655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3886007
• LogD (pH = 7.4): 1.4573369
• Log P: 1.4583046
• 摩尔折射率: 117.3345 cm^3
• 极化性: 40.32312 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.57
• LOG S: -2.0
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6