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

• ChemBase编号: 518914
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1c(c(c2n(cnn2)C)ccc1)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C19H24N8O/c1-4-27-18(20-10-22-27)16(13-8-9-13)24-19(28)23-15-7-5-6-14(12(15)2)17-25-21-11-26(17)3/h5-7,10-11,13,16H,4,8-9H2,1-3H3,(H2,23,24,28)
• InChIKey: WMQXHINNDHFVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6719974
• LogD (pH = 7.4): 1.6723493
• Log P: 1.6723542
• 摩尔折射率: 131.1579 cm^3
• 极化性: 40.006187 Å^3
• 极化表面积: 102.55 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: 1.84
• LOG S: -3.54
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6