(2S,4R)-4-amino-N-methyl-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 724399
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H21N5O2/c1-3-4-9-6-10(17-16-9)13(20)18-7-8(14)5-11(18)12(19)15-2/h6,8,11H,3-5,7,14H2,1-2H3,(H,15,19)(H,16,17)/t8-,11+/m1/s1
• InChIKey: INUXLFNXNUSNTL-KCJUWKMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.909391
• LogD (pH = 7.4): -2.7067087
• Log P: -1.4188304
• 摩尔折射率: 75.3793 cm^3
• 极化性: 28.526283 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -2.32
• LOG S: -0.57
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4