N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 571945
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1cc(nn1C)C(C)C)CC(O2)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-12(2)15-10-17(23(5)22-15)19(24)21-16-11-20(3,4)26-18-8-7-13(25-6)9-14(16)18/h7-10,12,16H,11H2,1-6H3,(H,21,24)
• InChIKey: VEUXVJXOLLXJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.517236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.824724
• LogD (pH = 7.4): 2.8247988
• Log P: 2.8247998
• 摩尔折射率: 111.7695 cm^3
• 极化性: 38.45122 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4