N,1-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 597850
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(SC)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c1-29-16-15-23(28-29)27(33)30(2)24(19-20-9-5-4-6-10-20)21-13-17-31(18-14-21)26(32)22-11-7-8-12-25(22)34-3/h4-12,15-16,21,24H,13-14,17-19H2,1-3H3
• InChIKey: GVHXCNPOVADVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(1-{1-[2-(methylthio)benzoyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3545413
• LogD (pH = 7.4): 4.3545427
• Log P: 4.3545427
• 摩尔折射率: 150.4687 cm^3
• 极化性: 52.65258 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.87
• LOG S: -5.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6