N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 461907
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(n(nc1)CC)C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1ncc(c1C)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-3-19-12(2)14(10-18-19)9-17-15-8-13-6-4-5-7-16(13)20-11-15/h4-7,10,15,17H,3,8-9,11H2,1-2H3
• InChIKey: WDIXXPIOQVWQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6993065
• LogD (pH = 7.4): 0.86971927
• Log P: 2.259529
• 摩尔折射率: 91.6397 cm^3
• 极化性: 30.857138 Å^3
• 极化表面积: 39.08 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: 2.33
• LOG S: -3.26
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3