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

• ChemBase编号: 822502
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nnn(c1)C1CCN(c2nccs2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nccs1)NC1CCCC1
• InChI: InChI=1S/C16H22N6OS/c23-15(18-12-3-1-2-4-12)14-11-22(20-19-14)13-5-8-21(9-6-13)16-17-7-10-24-16/h7,10-13H,1-6,8-9H2,(H,18,23)
• InChIKey: FKRVHJGAPKKZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0942712
• LogD (pH = 7.4): 2.096031
• Log P: 2.0960677
• 摩尔折射率: 103.966 cm^3
• 极化性: 34.561 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4