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

• ChemBase编号: 535562
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1[nH]nnc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C13H18N6O/c1-19(13(20)11-7-14-18-17-11)8-12-9-5-3-2-4-6-10(9)15-16-12/h7H,2-6,8H2,1H3,(H,15,16)(H,14,17,18)
• InChIKey: IEGXQCYNOZEYDH-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}-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.129793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.796456
• LogD (pH = 7.4): -0.24433513
• Log P: 0.88559306
• 摩尔折射率: 76.7442 cm^3
• 极化性: 27.562775 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.69
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3