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

• ChemBase编号: 420722
• 分子式: C27H34N4O5
• 平均质量: 494.58266
• 单一同位素质量: 494.25292021
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3oc(cc3)COC)CC2)C)nn(cc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O5/c1-29-13-12-23(28-29)26(32)30(2)24(17-19-6-5-7-21(16-19)35-4)20-10-14-31(15-11-20)27(33)25-9-8-22(36-25)18-34-3/h5-9,12-13,16,20,24H,10-11,14-15,17-18H2,1-4H3
• InChIKey: OAPWTJVESCEIDY-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-(3-methoxyphenyl)ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4246776
• LogD (pH = 7.4): 2.4246788
• Log P: 2.4246788
• 摩尔折射率: 148.0085 cm^3
• 极化性: 51.565025 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.54
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7