N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3,3,3-trifluoropropanamide

• ChemBase编号: 663527
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CNC(=O)CC(F)(F)F)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(C1)CNC(=O)CC(F)(F)F
• InChI: InChI=1S/C15H23F3N4O/c1-3-22-11(2)13(8-20-22)10-21-5-4-12(9-21)7-19-14(23)6-15(16,17)18/h8,12H,3-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: XVWWYXTZGCLDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3,3,3-trifluoropropanamide
• IUPAC传统名: N-({1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3,3,3-trifluoropropanamide
• 别名: N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 10.823916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7969494
• LogD (pH = 7.4): -0.040634237
• Log P: 1.0514481
• 摩尔折射率: 93.9056 cm^3
• 极化性: 30.401281 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6