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

• ChemBase编号: 338142
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H18N4O2S/c1-24(12-19-21-16-9-5-6-10-18(16)27-19)20(25)17-11-14(22-23-17)13-26-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,23)
• InChIKey: GBMJAXCKUWTSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.385878
• LogD (pH = 7.4): 3.3850565
• Log P: 3.385941
• 摩尔折射率: 104.2088 cm^3
• 极化性: 40.657776 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6