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

• ChemBase编号: 591647
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C16H23N5/c1-4-8-21-11-14(13(2)18-21)10-20(15-5-6-15)12-16-17-7-9-19(16)3/h4,7,9,11,15H,1,5-6,8,10,12H2,2-3H3
• InChIKey: BPFAYJSVLHKOHQ-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-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7223143
• LogD (pH = 7.4): 1.5323964
• Log P: 1.5735328
• 摩尔折射率: 96.2606 cm^3
• 极化性: 32.350056 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.17
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7