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

• ChemBase编号: 816714
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H20N4O2/c1-2-7-16-10(4-6-14-16)12(18)15-9-3-5-13-8-11(9)17/h4,6,9,11,13,17H,2-3,5,7-8H2,1H3,(H,15,18)/t9-,11-/m1/s1
• InChIKey: KAQGBDDDXTTWFK-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-propylpyrazole-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037269
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.929048
• LogD (pH = 7.4): -2.7595727
• Log P: -0.77178276
• 摩尔折射率: 79.3401 cm^3
• 极化性: 26.081522 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -1.22
• LOG S: -1.31
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4