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

• ChemBase编号: 555699
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(n(nc1)CCC)C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O/c1-3-8-20-13(2)15(11-19-20)10-18-16-9-14-6-4-5-7-17(14)21-12-16/h4-7,11,16,18H,3,8-10,12H2,1-2H3
• InChIKey: LWQPRLNPLBTVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[(5-methyl-1-propyl-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): -0.17670766
• LogD (pH = 7.4): 1.3923922
• Log P: 2.7820516
• 摩尔折射率: 96.1637 cm^3
• 极化性: 32.700893 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.66
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3