N-(4-fluoro-2-methylphenyl)-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]propanamide

• ChemBase编号: 344498
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(C(NC(=O)c1nn(c2c1CCCC2)C)C)Nc1ccc(cc1C)F
• InChI: InChI=1S/C19H23FN4O2/c1-11-10-13(20)8-9-15(11)22-18(25)12(2)21-19(26)17-14-6-4-5-7-16(14)24(3)23-17/h8-10,12H,4-7H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: TYFZYSUJPLTRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)formamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)formamido]propanamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.615294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.21479
• LogD (pH = 7.4): 3.214793
• Log P: 3.2147932
• 摩尔折射率: 110.1916 cm^3
• 极化性: 36.018852 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4