4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide

• ChemBase编号: 643319
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C18H19N5O2/c24-15-8-10-22(12-15)11-13-4-6-14(7-5-13)17(25)19-18-21-20-16-3-1-2-9-23(16)18/h1-7,9,15,24H,8,10-12H2,(H,19,21,25)/t15-/m0/s1
• InChIKey: IGTCVFFLFDMLNI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1,2,4]triazolo[4,3-a]pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.947564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0820684
• LogD (pH = 7.4): -0.327143
• Log P: 0.7747292
• 摩尔折射率: 98.561 cm^3
• 极化性: 35.646347 Å^3
• 极化表面积: 82.76 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: 2
• Log P: 0.81
• LOG S: -2.35
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 4