4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 820511
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1n[nH]c2c1CCC2)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N6/c1-25-7-5-11(6-8-25)9-14-21-16(26(24-14)10-17(18,19)20)15-12-3-2-4-13(12)22-23-15/h11H,2-10H2,1H3,(H,22,23)
• InChIKey: VQKMFHLFIHHCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• 别名: 3-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.0483265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038337275
• LogD (pH = 7.4): 1.6505219
• Log P: 3.1727629
• 摩尔折射率: 115.8411 cm^3
• 极化性: 34.46451 Å^3
• 极化表面积: 62.63 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: 3.02
• LOG S: -3.46
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5