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

• ChemBase编号: 437250
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-4-18-14(2)24-26(15(18)3)9-8-21-19(27)23-17-7-5-6-16(10-17)11-25-13-20-12-22-25/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,21,23,27)
• InChIKey: QVDNZHANJDIVRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0826468
• LogD (pH = 7.4): 2.0853677
• Log P: 2.0854027
• 摩尔折射率: 129.5603 cm^3
• 极化性: 39.006947 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7