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

• ChemBase编号: 680581
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c(n2nnnc2)[nH]nc1)C(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1cn[nH]c1n1cnnn1)CC=C)C
• InChI: InChI=1S/C17H21N7O/c1-4-6-13-8-12(3)9-14(7-5-2)24(13)17(25)15-10-18-20-16(15)23-11-19-21-22-23/h4-5,8,10-11,13-14H,1-2,6-7,9H2,3H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: QOTZOMVUQMDCEO-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.431122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7491355
• LogD (pH = 7.4): 1.7488117
• Log P: 1.749207
• 摩尔折射率: 99.3678 cm^3
• 极化性: 35.302715 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6