N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 539183
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H15N3OS/c20-16(15-8-10-4-1-2-7-14(10)21-15)17-9-13-11-5-3-6-12(11)18-19-13/h1-2,4,7-8H,3,5-6,9H2,(H,17,20)(H,18,19)
• InChIKey: PMMOOBSHSNPQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-benzothiophene-2-carboxamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.196662
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.937822
• LogD (pH = 7.4): 2.9379332
• Log P: 2.9379346
• 摩尔折射率: 83.8478 cm^3
• 极化性: 32.220592 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.0
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3