2-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 441859
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C17H22N4/c1-3-10-21-13-15(14(2)19-21)12-20-11-6-8-17(20)16-7-4-5-9-18-16/h3-5,7,9,13,17H,1,6,8,10-12H2,2H3
• InChIKey: ZHBZYUVRIPPNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-{1-[(1-allyl-3-methyl-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): 0.53853375
• LogD (pH = 7.4): 2.1213877
• Log P: 2.411149
• 摩尔折射率: 96.4781 cm^3
• 极化性: 32.88998 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5