4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 865460
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(nn1c1ccncc1)C1COCC1)CN1CCCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)CN1CCCC1)c1ccncc1
• InChI: InChI=1S/C16H21N5O/c1-2-9-20(8-1)11-15-18-16(13-5-10-22-12-13)19-21(15)14-3-6-17-7-4-14/h3-4,6-7,13H,1-2,5,8-12H2
• InChIKey: MGXJDZIEWMKZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 4-[5-(pyrrolidin-1-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1277295
• LogD (pH = 7.4): 0.78956264
• Log P: 1.1063576
• 摩尔折射率: 85.4677 cm^3
• 极化性: 32.874004 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 0.8
• LOG S: -1.06
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4