[7-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 452704
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(nn(c1C)CC)C)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H21N3O/c1-4-19-11(3)15(10(2)18-19)14-7-5-6-12-8-13(9-17)20-16(12)14/h5-7,13H,4,8-9,17H2,1-3H3
• InChIKey: AIWYBQHBIYATQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0858601
• LogD (pH = 7.4): 8.9198654E-4
• Log P: 1.8810712
• 摩尔折射率: 91.9802 cm^3
• 极化性: 32.161835 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.04
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 3