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

• ChemBase编号: 490640
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(ncnn1CC)CN1CC(c2cc(c3oc4c(c3)cccc4)ncc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)c1ccnc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-27-22(24-15-25-27)14-26-10-8-18(13-26)16-7-9-23-19(11-16)21-12-17-5-3-4-6-20(17)28-21/h3-7,9,11-12,15,18H,2,8,10,13-14H2,1H3
• InChIKey: KAFCGZMYUYWZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94234526
• LogD (pH = 7.4): 2.5586991
• Log P: 2.8850594
• 摩尔折射率: 120.1873 cm^3
• 极化性: 43.862568 Å^3
• 极化表面积: 59.98 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: 3.67
• LOG S: -4.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5