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

• ChemBase编号: 597714
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1)C
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H25N7O/c1-5-17-22-18(24-23-17)15-7-6-8-16(10-15)21-19(27)20-13(3)11-26-14(4)9-12(2)25-26/h6-10,13H,5,11H2,1-4H3,(H2,20,21,27)(H,22,23,24)
• InChIKey: QEQHJUYBTXNPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8435472
• LogD (pH = 7.4): 1.8471842
• Log P: 1.8476233
• 摩尔折射率: 128.987 cm^3
• 极化性: 39.761135 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6