(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 424154
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C20H27N5O/c1-5-7-17-9-6-8-15(4)25(17)20(26)18-12-16(22-23-18)13-24-11-10-21-19(24)14(2)3/h5-6,8,10-12,14-15,17H,1,7,9,13H2,2-4H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: WZPDVSKYTVFLSZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 9.465769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.256459
• LogD (pH = 7.4): 3.069376
• Log P: 3.2181447
• 摩尔折射率: 105.3402 cm^3
• 极化性: 38.954895 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5