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

• ChemBase编号: 663486
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H27N7O/c26-18(17-12-25(24-23-17)11-13-5-4-8-19-9-13)20-10-16-14-6-2-1-3-7-15(14)21-22-16/h12-13,19H,1-11H2,(H,20,26)(H,21,22)
• InChIKey: ZZDKJNRIOUQMGQ-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-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.571434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8337375
• LogD (pH = 7.4): -1.3614359
• Log P: 1.2198538
• 摩尔折射率: 111.6896 cm^3
• 极化性: 37.463284 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.39
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5