1-ethyl-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 390405
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CNCC[C@H]1O)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-18-12(7-10(17-18)9(2)3)14(20)16-11-8-15-6-5-13(11)19/h7,9,11,13,15,19H,4-6,8H2,1-3H3,(H,16,20)/t11-,13-/m1/s1
• InChIKey: FWJVUFXCUGVATA-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.933076
• LogD (pH = 7.4): -1.4264932
• Log P: 0.08058711
• 摩尔折射率: 88.609 cm^3
• 极化性: 29.670893 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: -0.25
• LOG S: -2.34
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4