N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 700050
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C17H23N5O2/c1-3-15-18-17(20-21(15)2)19-16(24)13-6-4-5-12(9-13)10-22-8-7-14(23)11-22/h4-6,9,14,23H,3,7-8,10-11H2,1-2H3,(H,19,20,24)/t14-/m0/s1
• InChIKey: AHVAXSATRIDBDE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.963197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8157262
• LogD (pH = 7.4): 0.92529094
• Log P: 1.5083543
• 摩尔折射率: 106.0842 cm^3
• 极化性: 34.867493 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.55
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5