(1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)cyclohexan-1-ol

• ChemBase编号: 534588
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(ncc(c1)C1=CCN(CCc2ncccc2)CC1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1ncc(c1)C1=CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c26-21-7-2-1-6-20(21)25-16-18(15-23-25)17-8-12-24(13-9-17)14-10-19-5-3-4-11-22-19/h3-5,8,11,15-16,20-21,26H,1-2,6-7,9-10,12-14H2/t20-,21-/m1/s1
• InChIKey: GFNMLOOSXZGCSN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-(4-{1-[2-(pyridin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)cyclohexan-1-ol
• 别名: (1R*,2R*)-2-{4-[1-(2-pyridin-2-ylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.45529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25476873
• LogD (pH = 7.4): 1.5230387
• Log P: 2.3279324
• 摩尔折射率: 115.3817 cm^3
• 极化性: 40.138515 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -0.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5