(2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 573189
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(ncc(c1C)CN1[C@H](C(=O)NCC)C[C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1C)c1ccc(cc1)OC)N
• InChI: InChI=1S/C19H27N5O2/c1-4-21-19(25)18-9-15(20)12-23(18)11-14-10-22-24(13(14)2)16-5-7-17(26-3)8-6-16/h5-8,10,15,18H,4,9,11-12,20H2,1-3H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: DSFSZOVYPPVQLC-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.33734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.406258
• LogD (pH = 7.4): -1.2826555
• Log P: 0.6570502
• 摩尔折射率: 102.3891 cm^3
• 极化性: 39.94381 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6