(2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[4-(4H-1,2,4-triazol-4-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 361512
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(n3cnnc3)cc2)C1)CC=C
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H24N6O2/c1-3-9-24-11-15(10-17(24)19(27)20-4-2)23-18(26)14-5-7-16(8-6-14)25-12-21-22-13-25/h3,5-8,12-13,15,17H,1,4,9-11H2,2H3,(H,20,27)(H,23,26)/t15-,17-/m0/s1
• InChIKey: PLORUMDTRDNZTA-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[4-(4H-1,2,4-triazol-4-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[4-(1,2,4-triazol-4-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-allyl-N-ethyl-4-{[4-(4H-1,2,4-triazol-4-yl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.231999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9210663
• LogD (pH = 7.4): -0.027752696
• Log P: 0.011852221
• 摩尔折射率: 115.2435 cm^3
• 极化性: 39.550697 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7