N'1-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 647890
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: C1(C(=O)Nc2nn(c3c2ccc(c3)OC(C)C)CC(F)(F)F)(CC1)C(=O)N
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)C1(CC1)C(=O)N)CC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O3/c1-9(2)27-10-3-4-11-12(7-10)24(8-17(18,19)20)23-13(11)22-15(26)16(5-6-16)14(21)25/h3-4,7,9H,5-6,8H2,1-2H3,(H2,21,25)(H,22,23,26)
• InChIKey: HKWFGHZJTDSSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.202448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5435178
• LogD (pH = 7.4): 2.5434554
• Log P: 2.5435202
• 摩尔折射率: 102.9859 cm^3
• 极化性: 34.676895 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7