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

• ChemBase编号: 724831
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C13H21N3O3/c1-3-5-9-6-10(15-14-9)13(18)16(4-2)11-7-19-8-12(11)17/h6,11-12,17H,3-5,7-8H2,1-2H3,(H,14,15)/t11-,12-/m0/s1
• InChIKey: TZQRIXCXRDWEML-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7608185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33949387
• LogD (pH = 7.4): 0.33779433
• Log P: 0.33963767
• 摩尔折射率: 71.7699 cm^3
• 极化性: 27.112543 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.52
• LOG S: -2.02
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5