{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(3-methylphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 429044
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cccc(c1)C)CC1CCCO1)C
• InChI: InChI=1S/C21H29N3O/c1-4-10-24-15-20(18(3)22-24)14-23(16-21-9-6-11-25-21)13-19-8-5-7-17(2)12-19/h4-5,7-8,12,15,21H,1,6,9-11,13-14,16H2,2-3H3
• InChIKey: LOVBLHMHRGJHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(3-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(3-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5101196
• LogD (pH = 7.4): 3.2567801
• Log P: 3.8616061
• 摩尔折射率: 115.1668 cm^3
• 极化性: 39.935482 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8