3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 739346
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccnn1Cc1ccco1)C
• InChI: InChI=1S/C17H21N5O2S/c1-3-5-16-20-12(2)14(25-16)10-18-17(23)21-15-7-8-19-22(15)11-13-6-4-9-24-13/h4,6-9H,3,5,10-11H2,1-2H3,(H2,18,21,23)
• InChIKey: BYSKZROGKGABNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.26915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3169477
• LogD (pH = 7.4): 2.3181858
• Log P: 2.3182023
• 摩尔折射率: 107.5198 cm^3
• 极化性: 36.00944 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7