1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 516661
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24N6O/c1-11-8-7-9-20-18(11)13(3)21-19(26)16-10-15(23-25(16)6)17-12(2)22-24(5)14(17)4/h7-10,13H,1-6H3,(H,21,26)/t13-/m0/s1
• InChIKey: FOXSJDMQKLBNAL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.610193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8087788
• LogD (pH = 7.4): 1.8570955
• Log P: 1.8577489
• 摩尔折射率: 123.6914 cm^3
• 极化性: 38.927536 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.31
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4