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

• ChemBase编号: 501700
• 分子式: C26H32N6O2S
• 平均质量: 492.63628
• 单一同位素质量: 492.23074529
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CSc3ncccn3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C26H32N6O2S/c1-19-16-23(31(3)29-19)25(34)30(2)22(17-20-8-5-4-6-9-20)21-10-14-32(15-11-21)24(33)18-35-26-27-12-7-13-28-26/h4-9,12-13,16,21-22H,10-11,14-15,17-18H2,1-3H3
• InChIKey: HPGNJJJQIANUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.73336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2842212
• LogD (pH = 7.4): 2.2844036
• Log P: 2.284406
• 摩尔折射率: 150.896 cm^3
• 极化性: 52.879635 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -5.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8