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

• ChemBase编号: 688862
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3/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/h3-6,8-9,16,20H,1,11-15H2,2H3
• InChIKey: VFRNHMYWIWFVMT-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-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3-phenylprop-2-yn-1-yl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2922068
• LogD (pH = 7.4): 3.7023385
• Log P: 3.8690042
• 摩尔折射率: 104.714 cm^3
• 极化性: 36.39594 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: 3.16
• LOG S: -3.12
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8