N-cyclopentyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 542013
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nnn(c1)C1CCN(c2ncccn2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ncccn1)NC1CCCC1
• InChI: InChI=1S/C17H23N7O/c25-16(20-13-4-1-2-5-13)15-12-24(22-21-15)14-6-10-23(11-7-14)17-18-8-3-9-19-17/h3,8-9,12-14H,1-2,4-7,10-11H2,(H,20,25)
• InChIKey: KIEVWVHDWXMWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5060544
• LogD (pH = 7.4): 1.5082581
• Log P: 1.5083005
• 摩尔折射率: 105.8946 cm^3
• 极化性: 34.97198 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4