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

• ChemBase编号: 339669
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H18N4OS/c1-12-18-15(11-23-12)9-17(22)21(2)10-14-8-16(20-19-14)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: GNOOWPYPROKPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.114794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3993585
• LogD (pH = 7.4): 2.4008265
• Log P: 2.4008453
• 摩尔折射率: 91.2 cm^3
• 极化性: 35.777763 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: 1.66
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5