1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 403938
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)Cn2ncnc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccncc1)Cn1cncn1
• InChI: InChI=1S/C18H18N6O/c25-18(11-24-13-20-12-22-24)23-8-4-16(10-23)15-3-7-21-17(9-15)14-1-5-19-6-2-14/h1-3,5-7,9,12-13,16H,4,8,10-11H2
• InChIKey: ZXKPENLNTPJALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 4-[1-(1H-1,2,4-triazol-1-ylacetyl)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): 0.29421195
• LogD (pH = 7.4): 0.33474723
• Log P: 0.33528414
• 摩尔折射率: 104.3937 cm^3
• 极化性: 36.52534 Å^3
• 极化表面积: 76.8 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: 0.41
• LOG S: -1.98
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4