1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 406331
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23N3OS/c1-12(21)17-8-13(11-22-17)9-20(2)10-16-14-6-4-3-5-7-15(14)18-19-16/h8,11H,3-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: XNJVNNUULFCTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.796622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7474997
• LogD (pH = 7.4): 3.1477513
• Log P: 3.156217
• 摩尔折射率: 91.7859 cm^3
• 极化性: 34.500343 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: 3.23
• LOG S: -3.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5