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

• ChemBase编号: 379671
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C15H19ClN4/c1-11-7-12(2)20(18-11)14-4-6-19(10-14)9-13-3-5-17-8-15(13)16/h3,5,7-8,14H,4,6,9-10H2,1-2H3
• InChIKey: LLFIENBZNLIOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.088834964
• LogD (pH = 7.4): 1.5073735
• Log P: 1.8097291
• 摩尔折射率: 92.5488 cm^3
• 极化性: 31.162579 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.13
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3