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

• ChemBase编号: 631425
• 分子式: C15H19ClN4
• 平均质量: 290.79116
• 单一同位素质量: 290.12982431
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC1c1ccccn1)Cl)C
• InChI: InChI=1S/C15H19ClN4/c1-11-12(15(16)19(2)18-11)10-20-9-5-7-14(20)13-6-3-4-8-17-13/h3-4,6,8,14H,5,7,9-10H2,1-2H3
• InChIKey: PALUPEUOROJVNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91375506
• LogD (pH = 7.4): 1.9415905
• Log P: 1.9989545
• 摩尔折射率: 92.1213 cm^3
• 极化性: 31.257198 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: -0.84
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3