N,1,3-trimethyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 403764
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(nccc3)SC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O2S/c1-19-17-24(31(3)29-19)27(34)30(2)23(18-20-9-6-5-7-10-20)21-12-15-32(16-13-21)26(33)22-11-8-14-28-25(22)35-4/h5-11,14,17,21,23H,12-13,15-16,18H2,1-4H3
• InChIKey: SGMOOXBAUPEJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(1-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-[1-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2-phenylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3964524
• LogD (pH = 7.4): 3.396844
• Log P: 3.396849
• 摩尔折射率: 153.4663 cm^3
• 极化性: 53.533306 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -6.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6