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

• ChemBase编号: 475040
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)N(Cc1csc(n1)C)C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-6-5-7-16(8-13)10-24-18(9-14(2)22-24)21-19(25)23(4)11-17-12-26-15(3)20-17/h5-9,12H,10-11H2,1-4H3,(H,21,25)
• InChIKey: ODHGDYRGOPQGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.187079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.797514
• LogD (pH = 7.4): 2.7989619
• Log P: 2.798981
• 摩尔折射率: 115.5326 cm^3
• 极化性: 39.012146 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5