2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 751586
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c(nc3c(c2)CCC3)OC)nc(nn1CCO)CC1CCN(CC1)C
• Canonical SMILES: OCCn1nc(nc1c1cc2CCCc2nc1OC)CC1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-24-8-6-14(7-9-24)12-18-22-19(25(23-18)10-11-26)16-13-15-4-3-5-17(15)21-20(16)27-2/h13-14,26H,3-12H2,1-2H3
• InChIKey: DCNSCKNKJPIBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{5-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97960603
• LogD (pH = 7.4): 0.70864
• Log P: 2.235842
• 摩尔折射率: 127.5324 cm^3
• 极化性: 40.627014 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.06
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6