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

• ChemBase编号: 825019
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O/c1-13-7-8-15(20)17(11-13)21-19(25)9-10-24(2)12-18-14-5-3-4-6-16(14)22-23-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: RURUJSMBTZZVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.936191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3818156
• LogD (pH = 7.4): 2.9968634
• Log P: 3.3220675
• 摩尔折射率: 99.5985 cm^3
• 极化性: 36.566456 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6