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

• ChemBase编号: 408082
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: c1(nc(cs1)CNC(=O)Nc1n(ncc1)Cc1occc1)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H20N6O3S/c24-16(21-15-3-4-19-23(15)11-14-2-1-7-26-14)18-10-13-12-27-17(20-13)22-5-8-25-9-6-22/h1-4,7,12H,5-6,8-11H2,(H2,18,21,24)
• InChIKey: LIWFXSPZJRIXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4410741
• LogD (pH = 7.4): 1.4414829
• Log P: 1.4414887
• 摩尔折射率: 111.9298 cm^3
• 极化性: 37.344948 Å^3
• 极化表面积: 97.45 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.19
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 6