3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 663796
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(ncnn1C)C(NC(=O)Nc1ccc(OCc2ncccc2)cc1)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18(19-22-13-23-26(19)3)25-20(27)24-15-7-9-17(10-8-15)28-12-16-6-4-5-11-21-16/h4-11,13-14,18H,12H2,1-3H3,(H2,24,25,27)
• InChIKey: COWYNIIIBSKKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-1-[4-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-N'-[4-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.101082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5190125
• LogD (pH = 7.4): 2.5268269
• Log P: 2.5269275
• 摩尔折射率: 118.3977 cm^3
• 极化性: 40.365738 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.45
• LOG S: -1.91
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7