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

• ChemBase编号: 609527
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCCCc2nc(cs2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)NCCCc1scc(n1)C
• InChI: InChI=1S/C20H25N5OS/c1-14-11-16(3)25(24-14)12-17-6-8-18(9-7-17)23-20(26)21-10-4-5-19-22-15(2)13-27-19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,21,23,26)
• InChIKey: HXRQGFLUEZZAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.668013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6947527
• LogD (pH = 7.4): 2.6977887
• Log P: 2.6978278
• 摩尔折射率: 120.9455 cm^3
• 极化性: 40.844646 Å^3

Provided by Chembridge

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.95