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

• ChemBase编号: 498933
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)C/C=C/c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H25N3/c1-3-13-23-16-19(17(2)21-23)15-22(20-11-12-20)14-7-10-18-8-5-4-6-9-18/h3-10,16,20H,1,11-15H2,2H3/b10-7+
• InChIKey: HRDXRLOYGLJNOC-JXMROGBWSA-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-[(2E)-3-phenylprop-2-en-1-yl]cyclopropanamine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[(2E)-3-phenylprop-2-en-1-yl]cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6690977
• LogD (pH = 7.4): 3.412748
• Log P: 4.005076
• 摩尔折射率: 109.4007 cm^3
• 极化性: 37.354874 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: 3.81
• LOG S: -3.69
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8