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

• ChemBase编号: 555117
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@H](C[C@H]1C(=O)NC)N)C
• InChI: InChI=1S/C14H23N5O2/c1-4-5-18-8-11(9(2)17-18)14(21)19-7-10(15)6-12(19)13(20)16-3/h8,10,12H,4-7,15H2,1-3H3,(H,16,20)/t10-,12-/m0/s1
• InChIKey: QURRQPYJJUTLCP-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9720843
• LogD (pH = 7.4): -2.7698894
• Log P: -1.0323101
• 摩尔折射率: 90.7625 cm^3
• 极化性: 30.27924 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: -1.85
• LOG S: -1.07
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4