3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 528491
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1c(OCc2ncccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-15(2)26-14-22-24-19(26)12-25(3)20(27)23-17-9-4-5-10-18(17)28-13-16-8-6-7-11-21-16/h4-11,14-15H,12-13H2,1-3H3,(H,23,27)
• InChIKey: DWLHMYPEISJOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.849048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4631548
• LogD (pH = 7.4): 1.4710249
• Log P: 1.471141
• 摩尔折射率: 108.9625 cm^3
• 极化性: 40.37658 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7