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

• ChemBase编号: 350328
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H24N4S/c1-4-10-24-13-18(17(3)22-24)12-23(14-19-7-5-6-9-21-19)15-20-16(2)8-11-25-20/h4-9,11,13H,1,10,12,14-15H2,2-3H3
• InChIKey: CHBINJZYBHPDTG-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-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7038395
• LogD (pH = 7.4): 3.8622382
• Log P: 3.9441712
• 摩尔折射率: 115.7355 cm^3
• 极化性: 39.927387 Å^3
• 极化表面积: 33.95 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: 3.35
• LOG S: -2.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8