(2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 859181
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c[nH]nc1C1CCCCC1)N
• InChI: InChI=1S/C16H25N5O2/c1-18-15(22)13-7-11(17)9-21(13)16(23)12-8-19-20-14(12)10-5-3-2-4-6-10/h8,10-11,13H,2-7,9,17H2,1H3,(H,18,22)(H,19,20)/t11-,13-/m0/s1
• InChIKey: LJNNEKPJQOOZAZ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.125301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8615577
• LogD (pH = 7.4): -1.659437
• Log P: -0.010826906
• 摩尔折射率: 87.4761 cm^3
• 极化性: 33.3059 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.23
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3