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

• ChemBase编号: 333285
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1Cn1cccn1)C
• InChI: InChI=1S/C16H23N5/c1-3-8-21-12-15(14(2)18-21)11-19-9-4-6-16(19)13-20-10-5-7-17-20/h3,5,7,10,12,16H,1,4,6,8-9,11,13H2,2H3
• InChIKey: IJLPVWNTQYIQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(prop-2-en-1-yl)-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-methyl-1-(prop-2-en-1-yl)-4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}pyrazole
• 别名: 1-allyl-3-methyl-4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97446024
• LogD (pH = 7.4): 0.777091
• Log P: 1.9002681
• 摩尔折射率: 107.4619 cm^3
• 极化性: 32.346397 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.83
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6