1-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 489152
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)NC2c3c(OC(C2)(C)C)cc(cc3)OC)c(n(nc1)CC)C
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)c1cnn(c1C)CC)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-6-22-12(2)15(11-20-22)18(23)21-16-10-19(3,4)25-17-9-13(24-5)7-8-14(16)17/h7-9,11,16H,6,10H2,1-5H3,(H,21,23)
• InChIKey: MBRLGHBFBNXEOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.086231
• LogD (pH = 7.4): 2.086275
• Log P: 2.0862756
• 摩尔折射率: 107.9974 cm^3
• 极化性: 36.614853 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: 2.96
• LOG S: -4.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4