(2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 491230
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CCc1n[nH]c(c1C)C)N)CC
• InChI: InChI=1S/C17H29N5O2/c1-5-21(6-2)17(24)15-9-13(18)10-22(15)16(23)8-7-14-11(3)12(4)19-20-14/h13,15H,5-10,18H2,1-4H3,(H,19,20)/t13-,15+/m1/s1
• InChIKey: LRRKJGOCHZOOTC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.737143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1577125
• LogD (pH = 7.4): -1.9556837
• Log P: -0.21776196
• 摩尔折射率: 94.4958 cm^3
• 极化性: 35.992123 Å^3
• 极化表面积: 95.32 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: 0.16
• LOG S: -3.09
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6