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

• ChemBase编号: 434152
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCc2c3c(n[nH]2)CCCC3)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H25N3O3/c1-25-18-8-4-5-9-19(18)26-14-12-23(13-14)20(24)11-10-17-15-6-2-3-7-16(15)21-22-17/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,21,22)
• InChIKey: ATRAAANSJNJVSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.464155
• LogD (pH = 7.4): 2.4650295
• Log P: 2.4650407
• 摩尔折射率: 99.0761 cm^3
• 极化性: 37.943367 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6