N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 760786
• 分子式: C18H16N4OS2
• 平均质量: 368.47584
• 单一同位素质量: 368.07655315
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H16N4OS2/c1-11-7-8-16(24-11)13-9-14(21-20-13)18(23)22(2)10-17-19-12-5-3-4-6-15(12)25-17/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: LVCIZFGLRQRFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.961809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8891718
• LogD (pH = 7.4): 3.8779125
• Log P: 3.8893733
• 摩尔折射率: 100.2154 cm^3
• 极化性: 39.922123 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4