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

• ChemBase编号: 707237
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)c1cc(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O/c1-4-6-18-13-23(14-20(18)22-16(3)25)11-17-10-21-24(12-17)19-8-5-7-15(2)9-19/h5,7-10,12,18,20H,4,6,11,13-14H2,1-3H3,(H,22,25)/t18-,20-/m1/s1
• InChIKey: BHEQUEHDMIQJKF-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 101.5822 cm^3
• 极化性: 39.60188 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.652192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31764555
• LogD (pH = 7.4): 2.0880868
• Log P: 2.852408