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

• ChemBase编号: 430524
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N6O2/c24-17(16-11-23(22-21-16)10-12-5-4-8-25-12)18-9-15-13-6-2-1-3-7-14(13)19-20-15/h11-12H,1-10H2,(H,18,24)(H,19,20)
• InChIKey: WMEBEAAUGQRRBX-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-(oxolan-2-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-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.541549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6699178
• LogD (pH = 7.4): 1.6700021
• Log P: 1.6700313
• 摩尔折射率: 105.0687 cm^3
• 极化性: 34.825367 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5