(2S,4S)-4-amino-N-ethyl-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 493386
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: N1(C(=O)c2c(n[nH]c2)c2cc(F)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c[nH]nc1c1cccc(c1)F)N
• InChI: InChI=1S/C17H20FN5O2/c1-2-20-16(24)14-7-12(19)9-23(14)17(25)13-8-21-22-15(13)10-4-3-5-11(18)6-10/h3-6,8,12,14H,2,7,9,19H2,1H3,(H,20,24)(H,21,22)/t12-,14-/m0/s1
• InChIKey: KPAVPXKEDRZBBP-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.12
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: -1.06

JChem

• 摩尔折射率: 91.4116 cm^3
• 极化性: 35.501366 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.495783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5737345
• LogD (pH = 7.4): -1.3718712
• Log P: 0.18425427