1-(5-tert-butyl-2-methoxyphenyl)-3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 860645
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1cc(C(C)(C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1nncn1C(C)C)C)C(C)(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)24-12-20-22-17(24)11-23(6)18(25)21-15-10-14(19(3,4)5)8-9-16(15)26-7/h8-10,12-13H,11H2,1-7H3,(H,21,25)
• InChIKey: QXEWUKRMNJRAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methylurea
• 别名: N'-(5-tert-butyl-2-methoxyphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.8516245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4278123
• LogD (pH = 7.4): 2.4279087
• Log P: 2.4279246
• 摩尔折射率: 105.6949 cm^3
• 极化性: 38.96765 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6