1-[(diethylcarbamoyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 326256
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)CC
• InChI: InChI=1S/C18H27N7O2/c1-4-24(5-2)17(26)12-25-11-16(21-22-25)18(27)23(3)10-15-13-8-6-7-9-14(13)19-20-15/h11H,4-10,12H2,1-3H3,(H,19,20)
• InChIKey: APYNZMSWWYRABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86244637
• LogD (pH = 7.4): 0.862557
• Log P: 0.86255836
• 摩尔折射率: 114.3071 cm^3
• 极化性: 37.99191 Å^3
• 极化表面积: 100.01 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -3.53
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5