N-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 538784
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CNC(=O)c1cccs1)C(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-4-24-17(11-16(22-24)14(2)3)20(26)23-9-5-7-15(13-23)12-21-19(25)18-8-6-10-27-18/h6,8,10-11,14-15H,4-5,7,9,12-13H2,1-3H3,(H,21,25)
• InChIKey: NCUPPPUAJFZDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6499681
• LogD (pH = 7.4): 2.6500363
• Log P: 2.6500373
• 摩尔折射率: 119.3574 cm^3
• 极化性: 40.47368 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6