(2S)-2-amino-2-cyclopropyl-N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 375740
• 分子式: C23H20FN5O2
• 平均质量: 417.4356032
• 单一同位素质量: 417.16010313
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2Oc1cnccc1)NC(=O)[C@H](C1CC1)N
• Canonical SMILES: O=C([C@H](C1CC1)N)Nc1nn(c2c1c(ccc2)Oc1cccnc1)c1ccc(cc1)F
• InChI: InChI=1S/C23H20FN5O2/c24-15-8-10-16(11-9-15)29-18-4-1-5-19(31-17-3-2-12-26-13-17)20(18)22(28-29)27-23(30)21(25)14-6-7-14/h1-5,8-14,21H,6-7,25H2,(H,27,28,30)/t21-/m0/s1
• InChIKey: ZOHZJSLOZPRJID-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclopropyl-N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: (2S)-2-amino-2-cyclopropyl-N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: (2S)-2-amino-2-cyclopropyl-N-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.040355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73429775
• LogD (pH = 7.4): 2.4232647
• Log P: 3.4038305
• 摩尔折射率: 115.2712 cm^3
• 极化性: 45.19547 Å^3
• 极化表面积: 95.06 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.78
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6