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

• ChemBase编号: 587998
• 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)c3sccc3)C)Cc3ccccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2S/c1-19(2)16-22-18-23(29-28-22)26(32)31-13-11-21(12-14-31)24(17-20-8-5-4-6-9-20)30(3)27(33)25-10-7-15-34-25/h4-10,15,18-19,21,24H,11-14,16-17H2,1-3H3,(H,28,29)
• InChIKey: JVCRRMOZGAGGJA-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-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• 别名: N-(1-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-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): 4.613036
• LogD (pH = 7.4): 4.6113
• Log P: 4.6131754
• 摩尔折射率: 138.0012 cm^3
• 极化性: 51.957596 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: -6.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7