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

• ChemBase编号: 767820
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: C(=O)(N(CCc1c(ncs1)C)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)CCc1scnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-16(23-11-18-12)8-10-21(2)17(22)14-5-3-13(4-6-14)15-7-9-19-20-15/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)
• InChIKey: AOPJFTWDZLNDRL-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]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5437582
• LogD (pH = 7.4): 2.5442286
• Log P: 2.5442345
• 摩尔折射率: 92.4434 cm^3
• 极化性: 35.561886 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5