N-(1-carbamoylcyclopentyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 602624
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H24N6O2/c16-14(23)15(5-1-2-6-15)18-13(22)12-10-21(20-19-12)9-11-4-3-7-17-8-11/h10-11,17H,1-9H2,(H2,16,23)(H,18,22)
• InChIKey: UFIWPIKUPWMICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.350811
• LogD (pH = 7.4): -2.8794045
• Log P: -0.24766205
• 摩尔折射率: 96.1569 cm^3
• 极化性: 32.467262 Å^3
• 极化表面积: 114.93 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: 3
• Log P: -0.8
• LOG S: -2.16
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5