1-[4-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 855459
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cc(sc1)C(=O)C)C)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N3OS/c1-11-15(12(2)18-17-11)6-5-7-19(4)9-14-8-16(13(3)20)21-10-14/h8,10H,5-7,9H2,1-4H3,(H,17,18)
• InChIKey: WIRRTJBFVQLBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.900148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23764747
• LogD (pH = 7.4): 1.9614866
• Log P: 2.47799
• 摩尔折射率: 89.2906 cm^3
• 极化性: 33.310345 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7