(2S,4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 440995
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1c1n[nH]cn1)N
• InChI: InChI=1S/C16H20N6O2/c1-2-18-15(23)13-7-10(17)8-22(13)16(24)12-6-4-3-5-11(12)14-19-9-20-21-14/h3-6,9-10,13H,2,7-8,17H2,1H3,(H,18,23)(H,19,20,21)/t10-,13+/m1/s1
• InChIKey: HYVCKYHQZWITTM-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.655006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.209411
• LogD (pH = 7.4): -1.8826869
• Log P: -0.8926029
• 摩尔折射率: 101.0162 cm^3
• 极化性: 34.281307 Å^3
• 极化表面积: 117.0 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: 5
• 质子供体: 3
• Log P: -2.27
• LOG S: -0.97
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4