N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 712963
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(c1sccc1)NCC1CN(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H24N4OS/c22-17(16-6-2-12-23-16)18-13-15-5-1-8-20(14-15)9-4-11-21-10-3-7-19-21/h2-3,6-7,10,12,15H,1,4-5,8-9,11,13-14H2,(H,18,22)
• InChIKey: JPCUGNHLBZMYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5308038
• LogD (pH = 7.4): -0.07423802
• Log P: 1.7789478
• 摩尔折射率: 104.9511 cm^3
• 极化性: 35.531326 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7