N-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 554214
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-4-5-16-11-24(13-19(16)22-14(2)25)12-17-10-21-23-20(17)15-6-8-18(26-3)9-7-15/h6-10,16,19H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,25)/t16-,19-/m1/s1
• InChIKey: AZMOXAFDVVTYKC-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.49842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5379273
• LogD (pH = 7.4): 1.1879717
• Log P: 2.4327567
• 摩尔折射率: 103.0941 cm^3
• 极化性: 41.026062 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7