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

• ChemBase编号: 731082
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1cn(nc1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)c1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C20H29N5O/c1-4-22-20(26)19-9-17(21)13-24(19)11-15-10-23-25(12-15)18-7-5-16(6-8-18)14(2)3/h5-8,10,12,14,17,19H,4,9,11,13,21H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
• InChIKey: XQNFEEFACQSKRC-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.371334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.172736
• LogD (pH = 7.4): -0.07837077
• Log P: 1.8601693
• 摩尔折射率: 104.967 cm^3
• 极化性: 41.12286 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6