4-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase编号: 822330
• 分子式: C20H22ClN5
• 平均质量: 367.87518
• 单一同位素质量: 367.15637341
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCC(C1)c1ccnc(c1)c1ccncc1)Cl)C
• InChI: InChI=1S/C20H22ClN5/c1-14-18(20(21)25(2)24-14)13-26-10-6-17(12-26)16-5-9-23-19(11-16)15-3-7-22-8-4-15/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3
• InChIKey: ICOHCAAEWDHPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4867163
• LogD (pH = 7.4): 1.3269792
• Log P: 2.2952332
• 摩尔折射率: 115.4595 cm^3
• 极化性: 41.236763 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4