1-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 469283
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)C(C)C)NC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-14(2)25-19(10-15(3)23-25)22-20(26)24(11-17-8-6-5-7-9-17)12-18-16(4)21-13-27-18/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
• InChIKey: LTBMTHLMSYQEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-benzyl-3-(2-isopropyl-5-methylpyrazol-3-yl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-benzyl-N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.167971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1174715
• LogD (pH = 7.4): 3.1182055
• Log P: 3.1182156
• 摩尔折射率: 120.1159 cm^3
• 极化性: 40.924644 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6