3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 833324
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-23-15-11-21(2)10-14(15)19-17(22)13-9-18-20-16(13)12-7-5-4-6-8-12/h9,12,14-15H,3-8,10-11H2,1-2H3,(H,18,20)(H,19,22)/t14-,15-/m0/s1
• InChIKey: VCFUUKJXDLDAON-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.300276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11830843
• LogD (pH = 7.4): 1.5188115
• Log P: 1.8731047
• 摩尔折射率: 90.6968 cm^3
• 极化性: 34.607628 Å^3
• 极化表面积: 70.25 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: 1.94
• LOG S: -3.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5