4-(1-{4-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethyl)morpholine

• ChemBase编号: 635251
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c2ncc(cc2c2ccc(C(N3CCOCC3)C)cc2)C)cnnc1
• Canonical SMILES: Cc1cnc(c(c1)c1ccc(cc1)C(N1CCOCC1)C)n1cnnc1
• InChI: InChI=1S/C20H23N5O/c1-15-11-19(20(21-12-15)25-13-22-23-14-25)18-5-3-17(4-6-18)16(2)24-7-9-26-10-8-24/h3-6,11-14,16H,7-10H2,1-2H3
• InChIKey: AVUXDAAJDIIDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43767294
• LogD (pH = 7.4): 2.0927157
• Log P: 2.4528618
• 摩尔折射率: 114.5926 cm^3
• 极化性: 40.228565 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: 1.67
• LOG S: -2.17
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4