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

• ChemBase编号: 664439
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)NC(c1ncnn1C)C1CC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NC(c1ncnn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-4-16-13(2)18(27(25-16)15-8-6-5-7-9-15)24-20(28)23-17(14-10-11-14)19-21-12-22-26(19)3/h5-9,12,14,17H,4,10-11H2,1-3H3,(H2,23,24,28)
• InChIKey: RXFJWUAXXUIGAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1528358
• LogD (pH = 7.4): 3.1530342
• Log P: 3.153037
• 摩尔折射率: 120.0734 cm^3
• 极化性: 40.86792 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6