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

• ChemBase编号: 435092
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)Nc1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H23N7O/c1-14-10-15(2)25(22-14)9-5-8-23(3)18(26)21-16-6-4-7-17(11-16)24-12-19-20-13-24/h4,6-7,10-13H,5,8-9H2,1-3H3,(H,21,26)
• InChIKey: BNDMPNZGCCRTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74475265
• LogD (pH = 7.4): 0.7479068
• Log P: 0.74794775
• 摩尔折射率: 125.1547 cm^3
• 极化性: 38.002197 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6