3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 424914
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H22N6O2/c1-11-17-15-12(5-4-8-22(15)20-11)18-16(23)19-13-9-24-10-14(13)21-6-2-3-7-21/h4-5,8,13-14H,2-3,6-7,9-10H2,1H3,(H2,18,19,23)/t13-,14-/m0/s1
• InChIKey: TUJHLZSZNXYPNK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 0.65348756
• Log P: 1.2937717
• 摩尔折射率: 101.7875 cm^3
• 极化性: 33.870632 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.184959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1099199

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2