N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 758096
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(nc(c(c1C)CNC1Cc2c(OC1)c(OC)ccc2)C)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(2)22-14(4)17(13(3)21-22)10-20-16-9-15-7-6-8-18(23-5)19(15)24-11-16/h6-8,12,16,20H,9-11H2,1-5H3
• InChIKey: RGHYNUISMUSWHG-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}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3-chromanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31446874
• LogD (pH = 7.4): 1.249954
• Log P: 2.6498032
• 摩尔折射率: 107.1132 cm^3
• 极化性: 36.97569 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.15
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3