N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 460837
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nn(c2c1cccc2)CC)C
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-24-17-9-7-6-8-15(17)16(22-24)12-21-19(25)14(4)23-11-10-20-18(23)13(2)3/h6-11,13-14H,5,12H2,1-4H3,(H,21,25)
• InChIKey: KOBDXBLBAHMPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.601193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5673063
• LogD (pH = 7.4): 2.385385
• Log P: 2.5180106
• 摩尔折射率: 108.9191 cm^3
• 极化性: 38.67258 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6