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

• ChemBase编号: 392654
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(ncnn1CC)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C19H22N6/c1-2-25-19(22-14-23-25)13-24-10-6-17(12-24)16-5-9-21-18(11-16)15-3-7-20-8-4-15/h3-5,7-9,11,14,17H,2,6,10,12-13H2,1H3
• InChIKey: LWPCYOQHIJICTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45764732
• LogD (pH = 7.4): 1.2262492
• Log P: 1.5882626
• 摩尔折射率: 109.3118 cm^3
• 极化性: 38.545864 Å^3
• 极化表面积: 59.73 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: 1.51
• LOG S: -1.92
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5