3-cyclohexyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 659895
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-18(14-10-19-21-17(14)13-6-2-1-3-7-13)20-15-11-24-12-16(15)22-8-4-5-9-22/h10,13,15-16H,1-9,11-12H2,(H,19,21)(H,20,23)/t15-,16-/m0/s1
• InChIKey: QPEHBAUFPGUXND-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.31

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.300175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3043386
• LogD (pH = 7.4): 1.413564
• Log P: 1.9220942
• 摩尔折射率: 93.4892 cm^3
• 极化性: 35.722675 Å^3
• 极化表面积: 70.25 Å^2