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

• ChemBase编号: 597473
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(c2nc(ncc2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H23N7O/c1-13-20-10-8-18(23-13)16-6-4-7-17(12-16)24-19(27)21-9-5-11-26-15(3)22-14(2)25-26/h4,6-8,10,12H,5,9,11H2,1-3H3,(H2,21,24,27)
• InChIKey: QJTCCULMMDRXET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1841137
• LogD (pH = 7.4): 2.1866539
• Log P: 2.1866868
• 摩尔折射率: 116.6443 cm^3
• 极化性: 39.992275 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6