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

• ChemBase编号: 572252
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CCC)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C17H23N5O2/c1-2-7-22-12-16(19-20-22)18-17(24)14-5-3-4-13(9-14)10-21-8-6-15(23)11-21/h3-5,9,12,15,23H,2,6-8,10-11H2,1H3,(H,18,24)/t15-/m0/s1
• InChIKey: ZWCKPMOIQNRXRG-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5412695
• LogD (pH = 7.4): 1.2004515
• Log P: 1.7853993
• 摩尔折射率: 105.8396 cm^3
• 极化性: 34.95043 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.16
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6