N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 835159
• 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)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1n[nH]c2c1CCCCC2)CC
• InChI: InChI=1S/C18H27N7O2/c1-3-24(4-2)17(26)12-25-11-16(22-23-25)18(27)19-10-15-13-8-6-5-7-9-14(13)20-21-15/h11H,3-10,12H2,1-2H3,(H,19,27)(H,20,21)
• InChIKey: VCWHVQIDTWDCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(diethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(diethylcarbamoyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0833375
• LogD (pH = 7.4): 1.083421
• Log P: 1.083451
• 摩尔折射率: 114.0114 cm^3
• 极化性: 37.99203 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 7