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

• ChemBase编号: 404277
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1ccnn1C(C1CC1)C
• InChI: InChI=1S/C17H25N5OS/c1-11(2)16-19-14(10-24-16)9-21(4)17(23)20-15-7-8-18-22(15)12(3)13-5-6-13/h7-8,10-13H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: KATCDSXTNAGXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8697357
• LogD (pH = 7.4): 2.8703818
• Log P: 2.870391
• 摩尔折射率: 106.8495 cm^3
• 极化性: 36.233067 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: 2.36
• LOG S: -3.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6