1-(cyclohexylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 563781
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6O/c24-17(18-9-15-13-7-4-8-14(13)19-20-15)16-11-23(22-21-16)10-12-5-2-1-3-6-12/h11-12H,1-10H2,(H,18,24)(H,19,20)
• InChIKey: WBFIJIOPPNBQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.545609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4764752
• LogD (pH = 7.4): 2.4765592
• Log P: 2.4765882
• 摩尔折射率: 103.357 cm^3
• 极化性: 34.09934 Å^3
• 极化表面积: 88.49 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: 1.99
• LOG S: -4.95
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5