3-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol

• ChemBase编号: 840238
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: n1c(ccn1CCCO)c1cc(c2ncc(C(F)(F)F)cc2)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O/c19-18(20,21)15-5-6-16(22-12-15)13-3-1-4-14(11-13)17-7-9-24(23-17)8-2-10-25/h1,3-7,9,11-12,25H,2,8,10H2
• InChIKey: XNKIGEQGNATIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{3-[5-(trifluoromethyl)pyridin-2-yl]phenyl}pyrazol-1-yl)propan-1-ol
• 别名: 3-(3-{3-[5-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.920108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4943697
• LogD (pH = 7.4): 3.4972541
• Log P: 3.497291
• 摩尔折射率: 99.4643 cm^3
• 极化性: 35.10564 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5