{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amine

• ChemBase编号: 563991
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(c(nn(c1)CC=C)C)CNCCSCc1c(nc[nH]1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCSCc1[nH]cnc1C)C
• InChI: InChI=1S/C15H23N5S/c1-4-6-20-9-14(12(2)19-20)8-16-5-7-21-10-15-13(3)17-11-18-15/h4,9,11,16H,1,5-8,10H2,2-3H3,(H,17,18)
• InChIKey: NVUPCFHKLRTBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethanamine

理论计算性质

JChem

• Acid pKa: 14.155438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.758986
• LogD (pH = 7.4): -0.49645656
• Log P: 1.0121328
• 摩尔折射率: 101.3291 cm^3
• 极化性: 34.304874 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.57
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9