N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 755042
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H25N3S/c1-4-11-22-14-17(15(2)20-22)13-21(18-7-8-18)12-16-5-9-19(23-3)10-6-16/h4-6,9-10,14,18H,1,7-8,11-13H2,2-3H3
• InChIKey: WQEAIKSPYUBTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6416093
• LogD (pH = 7.4): 3.3936832
• Log P: 4.0233774
• 摩尔折射率: 111.841 cm^3
• 极化性: 38.691196 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8