N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 860176
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)17-10-14(12-26-17)11-22-8-5-16(6-9-22)23-18(4-7-20-23)21-19(25)15-2-3-15/h4,7,10,12,15-16H,2-3,5-6,8-9,11H2,1H3,(H,21,25)
• InChIKey: CEYWSDTXDZHVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.427019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.080425166
• LogD (pH = 7.4): 1.537611
• Log P: 1.7297117
• 摩尔折射率: 113.8333 cm^3
• 极化性: 38.760563 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6