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

• ChemBase编号: 520040
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C17H22N6O2/c1-10(2)21-16(24)14-7-13(18)8-23(14)17(25)12-5-3-4-11(6-12)15-19-9-20-22-15/h3-6,9-10,13-14H,7-8,18H2,1-2H3,(H,21,24)(H,19,20,22)/t13-,14-/m0/s1
• InChIKey: KKUZYEAMZHIWTM-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.712594
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8016503
• LogD (pH = 7.4): -1.4695612
• Log P: -0.205788
• 摩尔折射率: 105.435 cm^3
• 极化性: 36.112495 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: -1.1
• LOG S: -2.07
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4