N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 554936
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCC(F)(F)F)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c1-2-24-15(6-8-21-24)16(25)22-14-11-23(9-3-7-17(18,19)20)10-13(14)12-4-5-12/h6,8,12-14H,2-5,7,9-11H2,1H3,(H,22,25)/t13-,14+/m1/s1
• InChIKey: UVQPXRRUMWTNHW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-2-ethylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.511475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8180356
• LogD (pH = 7.4): 0.9461339
• Log P: 1.9803237
• 摩尔折射率: 100.569 cm^3
• 极化性: 33.21395 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8