N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 543682
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)8-16-10-17(23(3)22-16)20(24)21-11-14-9-15-6-5-7-18(25-4)19(15)26-12-14/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,21,24)
• InChIKey: OBJSLRSRMKJLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 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: 38.4567 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6