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

• ChemBase编号: 744986
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(cco2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1occc1C)NC1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-8-11-27-17(13)19(26)23-9-6-15(7-10-23)24-12-16(21-22-24)18(25)20-14-4-2-3-5-14/h8,11-12,14-15H,2-7,9-10H2,1H3,(H,20,25)
• InChIKey: JOASYAVNHOTNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3-methyl-2-furoyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5166413
• LogD (pH = 7.4): 1.5166274
• Log P: 1.5166415
• 摩尔折射率: 111.1596 cm^3
• 极化性: 37.209053 Å^3
• 极化表面积: 93.26 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: 0.89
• LOG S: -2.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4