N-[(3-hydroxypiperidin-3-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 374365
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C14H24N4O2/c1-3-7-18-11(2)12(8-17-18)13(19)16-10-14(20)5-4-6-15-9-14/h8,15,20H,3-7,9-10H2,1-2H3,(H,16,19)
• InChIKey: WXAIEOIFQVPPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypiperidin-3-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-hydroxypiperidin-3-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(3-hydroxy-3-piperidinyl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.557477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2989423
• LogD (pH = 7.4): -2.2940388
• Log P: -0.11085827
• 摩尔折射率: 89.4763 cm^3
• 极化性: 29.671747 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.67
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5