N,1,3-trimethyl-N-(2-phenyl-1-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598522
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CCCc3sccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C28H36N4O2S/c1-21-19-26(31(3)29-21)28(34)30(2)25(20-22-9-5-4-6-10-22)23-14-16-32(17-15-23)27(33)13-7-11-24-12-8-18-35-24/h4-6,8-10,12,18-19,23,25H,7,11,13-17,20H2,1-3H3
• InChIKey: FZKIIWVFLYNQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(2-phenyl-1-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(2-phenyl-1-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}ethyl)pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-(2-phenyl-1-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}ethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.17391
• LogD (pH = 7.4): 4.1740294
• Log P: 4.174031
• 摩尔折射率: 152.8481 cm^3
• 极化性: 53.916344 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -6.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9