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

• ChemBase编号: 745628
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C13H19N7O/c1-20(12(21)11-15-13(14)19-18-11)7-10-8-5-3-2-4-6-9(8)16-17-10/h2-7H2,1H3,(H,16,17)(H3,14,15,18,19)
• InChIKey: WIEUIIBGMSJYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.84049
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8853074
• LogD (pH = 7.4): 0.75679505
• Log P: 0.88735306
• 摩尔折射率: 81.8074 cm^3
• 极化性: 28.715502 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 0.53
• LOG S: -1.76
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 3