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

• ChemBase编号: 574989
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)C1CN(Cc2[nH]ccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc[nH]1)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)9-19-17(24)16-12-23(21-20-16)15-6-4-8-22(11-15)10-14-5-3-7-18-14/h3,5,7,12-13,15,18H,4,6,8-11H2,1-2H3,(H,19,24)
• InChIKey: XSPIOLDQNVBMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.719856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37370312
• LogD (pH = 7.4): 1.3638546
• Log P: 1.9332674
• 摩尔折射率: 105.1449 cm^3
• 极化性: 35.544704 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.77
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5