(2S,4S)-4-amino-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 692176
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(c(n(nc1)C)C1CC1)CN1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1C1CC1)C)N
• InChI: InChI=1S/C15H25N5O/c1-3-17-15(21)13-6-12(16)9-20(13)8-11-7-18-19(2)14(11)10-4-5-10/h7,10,12-13H,3-6,8-9,16H2,1-2H3,(H,17,21)/t12-,13-/m0/s1
• InChIKey: VZFKWSWMWZSSCY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.477203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.495479
• LogD (pH = 7.4): -2.3596833
• Log P: -0.41946766
• 摩尔折射率: 93.661 cm^3
• 极化性: 31.878515 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.5
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5