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

• ChemBase编号: 465226
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CCN(CC1)c1ncccc1C#N)C
• InChI: InChI=1S/C19H24N6/c1-3-9-25-14-17(15(2)23-25)13-22-18-6-10-24(11-7-18)19-16(12-20)5-4-8-21-19/h3-5,8,14,18,22H,1,6-7,9-11,13H2,2H3
• InChIKey: MSBBWKSELXRWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-(4-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1401922
• LogD (pH = 7.4): 0.18254249
• Log P: 1.9728823
• 摩尔折射率: 111.7914 cm^3
• 极化性: 37.693325 Å^3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.17
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6