N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 690502
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C16H18N4O2S/c1-12-15(23-11-17-12)6-9-19(2)16(21)14-5-4-13(22-14)10-20-8-3-7-18-20/h3-5,7-8,11H,6,9-10H2,1-2H3
• InChIKey: XWPIAAIOEHJRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3391099
• LogD (pH = 7.4): 1.3395503
• Log P: 1.3395559
• 摩尔折射率: 99.7762 cm^3
• 极化性: 32.909954 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6