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

• ChemBase编号: 409587
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C16H19N5O2S2/c1-24-11-15-19-12(10-25-15)4-6-17-16(22)20-14-5-7-18-21(14)9-13-3-2-8-23-13/h2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,17,20,22)
• InChIKey: HEILTCGSSHIVLB-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-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)pyrazol-3-yl]-1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)urea
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 13.291337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8411897
• LogD (pH = 7.4): 1.841345
• Log P: 1.8413475
• 摩尔折射率: 110.5737 cm^3
• 极化性: 37.4045 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 8