1-[3-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 818086
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H25N3O3/c1-4-7-19-10-5-8-15(2)25(19)22(27)21-13-18(23-24-21)14-28-20-11-6-9-17(12-20)16(3)26/h4-6,8-9,11-13,15,19H,1,7,10,14H2,2-3H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: HOGZVXZHQYPLAM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.069863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1463156
• LogD (pH = 7.4): 3.145423
• Log P: 3.1463282
• 摩尔折射率: 110.7126 cm^3
• 极化性: 41.184704 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.0
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7