2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 839614
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(nn(CC(=O)Nc2n(ncc2)Cc2oc(cc2)C)cc1)c1c(ncs1)C
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C18H18N6O2S/c1-12-3-4-14(26-12)9-24-16(5-7-20-24)21-17(25)10-23-8-6-15(22-23)18-13(2)19-11-27-18/h3-8,11H,9-10H2,1-2H3,(H,21,25)
• InChIKey: ROSHNQMAWMCPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[3-(4-methyl-1,3-thiazol-5-yl)pyrazol-1-yl]-N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6346121
• LogD (pH = 7.4): 1.634765
• Log P: 1.634768
• 摩尔折射率: 123.9814 cm^3
• 极化性: 38.93823 Å^3
• 极化表面积: 90.77 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: 1
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6