{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase编号: 547146
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C15H20N6S/c1-4-7-20-9-13(11(2)18-20)8-16-6-5-14-10-21-15(17-14)22-12(3)19-21/h4,9-10,16H,1,5-8H2,2-3H3
• InChIKey: NLDYUWOIRYXLCB-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-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2442896
• LogD (pH = 7.4): 0.22597359
• Log P: 1.7975485
• 摩尔折射率: 120.7452 cm^3
• 极化性: 33.283173 Å^3
• 极化表面积: 60.04 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.23
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 7