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

• ChemBase编号: 628254
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nnn(c1)C1CN(CC(C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CC(CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-13(2)10-21-9-5-8-15(11-21)22-12-16(19-20-22)17(23)18-14-6-3-4-7-14/h12-15H,3-11H2,1-2H3,(H,18,23)
• InChIKey: LYEFFGKEMCSSAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72265995
• LogD (pH = 7.4): 0.7708458
• Log P: 2.5636108
• 摩尔折射率: 102.3092 cm^3
• 极化性: 34.879936 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.36
• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4