1-amino-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 621096
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)C1(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)10-26-12-4-1-5-13(28-11-3-2-8-23-9-11)14(12)15(25-26)24-16(27)17(22)6-7-17/h1-5,8-9H,6-7,10,22H2,(H,24,25,27)
• InChIKey: DDXSRZYANBCOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.016669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.261424
• LogD (pH = 7.4): 1.4708333
• Log P: 2.2594445
• 摩尔折射率: 106.6103 cm^3
• 极化性: 36.286133 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: 2.48
• LOG S: -4.17
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6