(2S,4S)-4-amino-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 669286
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]nc1c1ccc(cc1)F)N
• InChI: InChI=1S/C16H20FN5O/c1-19-16(23)14-6-13(18)9-22(14)8-11-7-20-21-15(11)10-2-4-12(17)5-3-10/h2-5,7,13-14H,6,8-9,18H2,1H3,(H,19,23)(H,20,21)/t13-,14-/m0/s1
• InChIKey: VYBMPSGMMNIMPP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4696417
• LogD (pH = 7.4): -1.2897067
• Log P: 0.6524953
• 摩尔折射率: 86.3339 cm^3
• 极化性: 34.15228 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4