(2S,4S)-4-amino-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 823257
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: N1(C(=O)c2n(ncc2)CCC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H21N5O2/c1-3-6-18-10(4-5-16-18)13(20)17-8-9(14)7-11(17)12(19)15-2/h4-5,9,11H,3,6-8,14H2,1-2H3,(H,15,19)/t9-,11-/m0/s1
• InChIKey: DBFCQHZQAGYBAQ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(1-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(2-propylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.271459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.183329
• LogD (pH = 7.4): -2.9812346
• Log P: -1.2436792
• 摩尔折射率: 86.0485 cm^3
• 极化性: 28.52599 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.93
• LOG S: -0.04
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4