N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(3-methoxyphenyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 534408
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1oc(cc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)25-16(4)19(15(3)23-25)13-24(5)22(26)21-11-10-20(28-21)17-8-7-9-18(12-17)27-6/h7-12,14H,13H2,1-6H3
• InChIKey: DENGDLVZAOWXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(3-methoxyphenyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)-N-methylfuran-2-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methoxyphenyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9958732
• LogD (pH = 7.4): 2.997665
• Log P: 2.9976878
• 摩尔折射率: 121.2222 cm^3
• 极化性: 42.551205 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.06
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6