N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688809
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)7-16-9-18(23(3)22-16)20(24)21-11-14-8-15-5-6-17(25-4)10-19(15)26-12-14/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,21,24)
• InChIKey: MMQSICFDXKNRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.43787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5896175
• LogD (pH = 7.4): 2.5897045
• Log P: 2.5897057
• 摩尔折射率: 112.1172 cm^3
• 极化性: 38.455185 Å^3
• 极化表面积: 65.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 65.38 Å^2