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

• ChemBase编号: 622212
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(ncc(c1)C1=CCN(CCn2ncnc2)CC1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1ncc(c1)C1=CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H26N6O/c25-18-4-2-1-3-17(18)24-12-16(11-20-24)15-5-7-22(8-6-15)9-10-23-14-19-13-21-23/h5,11-14,17-18,25H,1-4,6-10H2/t17-,18-/m1/s1
• InChIKey: KQHJTMKNLAIALO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-(4-{1-[2-(1H-1,2,4-triazol-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-(1,2,4-triazol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)cyclohexan-1-ol
• 别名: (1R*,2R*)-2-(4-{1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2836405
• LogD (pH = 7.4): 0.4587053
• Log P: 1.0457083
• 摩尔折射率: 120.9153 cm^3
• 极化性: 36.962513 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.98
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5