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

• ChemBase编号: 364000
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCC1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1ncc(c1)C1=CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C20H32N4O/c25-20-6-2-1-5-19(20)24-16-18(15-21-24)17-7-11-23(12-8-17)14-13-22-9-3-4-10-22/h7,15-16,19-20,25H,1-6,8-14H2/t19-,20-/m1/s1
• InChIKey: GZUFYVQDPGPBHY-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6334543
• LogD (pH = 7.4): -0.33616024
• Log P: 1.927089
• 摩尔折射率: 114.3089 cm^3
• 极化性: 39.68355 Å^3
• 极化表面积: 44.53 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: 1.6
• LOG S: -2.07
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5