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

• ChemBase编号: 559692
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H19N9O/c1-23(8-13-10-5-3-2-4-6-12(10)18-19-13)15(25)11-7-16-20-14(11)24-9-17-21-22-24/h7,9H,2-6,8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: MKGPZXWMWNIYKF-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-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9782208
• LogD (pH = 7.4): 0.9783469
• Log P: 0.9783496
• 摩尔折射率: 95.7581 cm^3
• 极化性: 33.158733 Å^3
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.96
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 4