2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 614426
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-16-13(4)15-7-11(2)6-14(19(15)22-16)9-21-18(25)10-24-17(20)8-12(3)23-24/h6-8,22H,5,9-10,20H2,1-4H3,(H,21,25)
• InChIKey: OXBORWILYAALBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.410442
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2368674
• LogD (pH = 7.4): 2.2594242
• Log P: 2.2597194
• 摩尔折射率: 111.7653 cm^3
• 极化性: 38.69235 Å^3
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5