1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 481081
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-25-15-6-4-5-14(13-15)19-11-12-23(19)20(24)10-9-18-16-7-2-3-8-17(16)21-22-18/h4-6,13,19H,2-3,7-12H2,1H3,(H,21,22)
• InChIKey: JRUNHQYLILYSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[2-(3-methoxyphenyl)azetidin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6052296
• LogD (pH = 7.4): 2.6054213
• Log P: 2.605424
• 摩尔折射率: 98.0019 cm^3
• 极化性: 37.251522 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5