1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 575032
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19N3OS/c1-10(19)15-6-11(9-20-15)7-18(2)8-14-12-4-3-5-13(12)16-17-14/h6,9H,3-5,7-8H2,1-2H3,(H,16,17)
• InChIKey: ZKOIWRBBNXFFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.795348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8585722
• LogD (pH = 7.4): 2.2586205
• Log P: 2.2670796
• 摩尔折射率: 82.5839 cm^3
• 极化性: 30.822144 Å^3
• 极化表面积: 48.99 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: 2.1
• LOG S: -2.1
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5