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

• ChemBase编号: 419972
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H26N6O/c28-21(22-14-19-17-11-5-2-6-12-18(17)23-24-19)20-15-27(26-25-20)13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,15H,2,5-7,10-14H2,(H,22,28)(H,23,24)
• InChIKey: WTLMSYVKMNBBAM-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-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.546115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7090318
• LogD (pH = 7.4): 3.7091162
• Log P: 3.7091453
• 摩尔折射率: 120.7826 cm^3
• 极化性: 40.63445 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.79
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7