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

• ChemBase编号: 548298
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H22N6O/c1-24(11-18-16-8-3-2-4-9-17(16)22-23-18)19(26)14-6-5-7-15(10-14)25-12-20-21-13-25/h5-7,10,12-13H,2-4,8-9,11H2,1H3,(H,22,23)
• InChIKey: RVWLSRROKOSMEW-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8447489
• LogD (pH = 7.4): 1.8449935
• Log P: 1.8449966
• 摩尔折射率: 112.9869 cm^3
• 极化性: 37.77117 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4