(2S,6S)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 638433
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2cc(C(=O)N3[C@H](C=C(C[C@@H]3CC=C)C)CC=C)n[nH]2)c(n(nc1)C)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1n[nH]c(c1)c1cnn(c1C)C)CC=C)C
• InChI: InChI=1S/C21H27N5O/c1-6-8-16-10-14(3)11-17(9-7-2)26(16)21(27)20-12-19(23-24-20)18-13-22-25(5)15(18)4/h6-7,10,12-13,16-17H,1-2,8-9,11H2,3-5H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: GXUSGJJXKYJYJL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: 5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1',5'-dimethyl-1'H,2H-3,4'-bipyrazole

理论计算性质

JChem

• Acid pKa: 9.6918745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.202834
• LogD (pH = 7.4): 3.2008302
• Log P: 3.2029898
• 摩尔折射率: 121.8744 cm^3
• 极化性: 41.914555 Å^3
• 极化表面积: 66.81 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: 3.21
• LOG S: -4.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6