N-methyl-N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide

• ChemBase编号: 480503
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2S/c1-19(2)15-23-17-24(29-28-23)27(33)31-12-9-21(10-13-31)25(16-20-7-5-4-6-8-20)30(3)26(32)22-11-14-34-18-22/h4-8,11,14,17-19,21,25H,9-10,12-13,15-16H2,1-3H3,(H,28,29)
• InChIKey: SIMBLQVFGPPDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• 别名: N-(1-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.753228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4805965
• LogD (pH = 7.4): 4.4788604
• Log P: 4.4807363
• 摩尔折射率: 138.2171 cm^3
• 极化性: 51.952057 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7