2-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 691517
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(nc(n1)C)C1CN(CC1)CCOC)c1ncccc1
• Canonical SMILES: COCCN1CCC(C1)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C15H21N5O/c1-12-17-15(13-6-8-19(11-13)9-10-21-2)20(18-12)14-5-3-4-7-16-14/h3-5,7,13H,6,8-11H2,1-2H3
• InChIKey: SJFVEGXSCCUNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-methyl-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): -1.24865
• LogD (pH = 7.4): 0.5431353
• Log P: 1.4681633
• 摩尔折射率: 82.8303 cm^3
• 极化性: 31.023018 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.82
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5