1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-methylurea

• ChemBase编号: 661885
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Nc2nnn(c2)CC)C)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N7O/c1-5-24-12-17(20-22-24)19-18(26)23(4)11-15-7-6-8-16(10-15)25-14(3)9-13(2)21-25/h6-10,12H,5,11H2,1-4H3,(H,19,26)
• InChIKey: HPPNDKCHIDBUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-methylurea
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-(1-ethyl-1,2,3-triazol-4-yl)-1-methylurea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N'-(1-ethyl-1H-1,2,3-triazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.869342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4629195
• LogD (pH = 7.4): 2.464079
• Log P: 2.4642355
• 摩尔折射率: 114.4291 cm^3
• 极化性: 37.920315 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.03
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5