N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-3-carboxamide

• ChemBase编号: 776158
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)C1COCC1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1COCC1)nn2CC(F)(F)F)C
• InChI: InChI=1S/C17H20F3N3O3/c1-10(2)26-13-5-3-4-12-14(13)15(22-23(12)9-17(18,19)20)21-16(24)11-6-7-25-8-11/h3-5,10-11H,6-9H2,1-2H3,(H,21,22,24)
• InChIKey: ZUIBRDWFTPJDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]oxolane-3-carboxamide
• 别名: N-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.227581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9553013
• LogD (pH = 7.4): 2.9552429
• Log P: 2.9553041
• 摩尔折射率: 101.542 cm^3
• 极化性: 34.112797 Å^3
• 极化表面积: 65.38 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: 3.02
• LOG S: -4.49
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6