4-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-3-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 782436
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(c(nn1c1ccccc1)C)c1cc2c(OC(C2)CN)c(c1)F)N
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C19H19FN4O/c1-11-17(19(22)24(23-11)14-5-3-2-4-6-14)12-7-13-8-15(10-21)25-18(13)16(20)9-12/h2-7,9,15H,8,10,21-22H2,1H3
• InChIKey: QKYBAHWYKARQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 4-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-5-methyl-2-phenylpyrazol-3-amine
• 别名: 4-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]-3-methyl-1-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58542144
• LogD (pH = 7.4): 0.5055476
• Log P: 2.3857274
• 摩尔折射率: 95.7103 cm^3
• 极化性: 37.820892 Å^3
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.91
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 3