N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 666412
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H23N5OS/c1-11-12(2)19-21(13(11)3)9-15(22)17-8-14-10-23-16(18-14)20-6-4-5-7-20/h10H,4-9H2,1-3H3,(H,17,22)
• InChIKey: ZTZWUADWWCUSGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8003777
• LogD (pH = 7.4): 1.802971
• Log P: 1.8030046
• 摩尔折射率: 103.289 cm^3
• 极化性: 34.331863 Å^3
• 极化表面积: 63.05 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: 0.83
• LOG S: -2.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5