2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 844435
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)27-17-9-5-8-16-19(17)20(23-25(16)4)22-18(26)13-24(3)12-15-7-6-10-21-11-15/h5-11,14H,12-13H2,1-4H3,(H,22,23,26)
• InChIKey: AXCGMWBGRJAAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-N~2~-methyl-N~2~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.103473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3528664
• LogD (pH = 7.4): 2.2283704
• Log P: 2.2661626
• 摩尔折射率: 117.9809 cm^3
• 极化性: 41.39185 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7