3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 422763
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N4O2S/c1-11-6-7-15(24-11)13-10-14(22-21-13)18(23)19-9-8-17-20-12-4-2-3-5-16(12)25-17/h6-7,10H,2-5,8-9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: YKEOWYBZRSTJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7156138
• LogD (pH = 7.4): 2.69579
• Log P: 2.7166855
• 摩尔折射率: 96.7467 cm^3
• 极化性: 37.109898 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5