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

• ChemBase编号: 735049
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1c(n[nH]c1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N6S/c1-12-4-5-15(8-13(12)2)18-16(10-21-23-18)9-20-7-6-17-11-25-19(22-17)26-14(3)24-25/h4-5,8,10-11,20H,6-7,9H2,1-3H3,(H,21,23)
• InChIKey: NNVTUPOCRHEPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• 别名: N-{[3-(3,4-dimethylphenyl)-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

• Acid pKa: 14.510469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7198832
• LogD (pH = 7.4): 1.9221514
• Log P: 3.871171
• 摩尔折射率: 126.6216 cm^3
• 极化性: 40.699947 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.65
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6