[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 538916
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(nns1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1snnc1C)C
• InChI: InChI=1S/C12H17N5S/c1-4-5-17-8-11(9(2)15-17)6-13-7-12-10(3)14-16-18-12/h4,8,13H,1,5-7H2,2-3H3
• InChIKey: BRVASABBTIXWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1,2,3-thiadiazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(4-methyl-1,2,3-thiadiazol-5-yl)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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39328155
• LogD (pH = 7.4): 1.1450197
• Log P: 1.399095
• 摩尔折射率: 85.2498 cm^3
• 极化性: 27.675632 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.54
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6