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

• ChemBase编号: 772856
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3oc(cc3)COC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-19-16-24(30(3)28-19)26(32)29(2)23(17-20-8-6-5-7-9-20)21-12-14-31(15-13-21)27(33)25-11-10-22(35-25)18-34-4/h5-11,16,21,23H,12-15,17-18H2,1-4H3
• InChIKey: OLTFOBHWKALABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-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): 2.2477508
• LogD (pH = 7.4): 2.2478697
• Log P: 2.2478712
• 摩尔折射率: 146.3863 cm^3
• 极化性: 50.786217 Å^3
• 极化表面积: 80.81 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: 1.43
• LOG S: -5.41
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 7