4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 735973
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(nns1)C)CN(Cc1ccc(C(=O)Nc2nnc(cc2)C)cc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-4-9-17(22-20-12)19-18(25)15-7-5-14(6-8-15)10-24(3)11-16-13(2)21-23-26-16/h4-9H,10-11H2,1-3H3,(H,19,22,25)
• InChIKey: ZJPZSAGVYYLRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Log P: 2.111933
• 摩尔折射率: 106.0318 cm^3
• 极化性: 38.265224 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.170361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8244967
• LogD (pH = 7.4): 2.0210745

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1