N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 613951
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2S/c26-20(14-5-6-14)23-18-7-10-22-25(18)16-8-11-24(12-9-16)21(27)19-17-4-2-1-3-15(17)13-28-19/h7,10,13-14,16H,1-6,8-9,11-12H2,(H,23,26)
• InChIKey: JNFYAYKSVFJUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9808397
• LogD (pH = 7.4): 2.9809127
• Log P: 2.9809139
• 摩尔折射率: 121.2418 cm^3
• 极化性: 41.05772 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4