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

• ChemBase编号: 838038
• 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)CNCC1(CC1)Cn1cncc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCC1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C16H23N5/c1-3-7-21-10-15(14(2)19-21)9-18-11-16(4-5-16)12-20-8-6-17-13-20/h3,6,8,10,13,18H,1,4-5,7,9,11-12H2,2H3
• InChIKey: XAKJBVPZNAUWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3516064
• LogD (pH = 7.4): -0.5765924
• Log P: 1.2969106
• 摩尔折射率: 95.7266 cm^3
• 极化性: 32.352413 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 1.29
• LOG S: -1.38
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8