1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one

• ChemBase编号: 552130
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC(F)(F)F)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c18-17(19,20)10-15(27)24-8-4-12(5-9-24)16-23-22-14(26(16)13-2-3-13)11-25-7-1-6-21-25/h1,6-7,12-13H,2-5,8-11H2
• InChIKey: RMQRUKOMNQXFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.868319
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7103384
• LogD (pH = 7.4): 0.71046114
• Log P: 0.7106122
• 摩尔折射率: 104.1775 cm^3
• 极化性: 33.788364 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6