N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 597645
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)26(24-14)11-17-4-6-19(7-5-17)22(28)23-21-13-25(16(3)27)12-20(21)18-8-9-18/h4-7,10,18,20-21H,8-9,11-13H2,1-3H3,(H,23,28)/t20-,21+/m1/s1
• InChIKey: PWWNGQLHGKXWQW-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.128505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4689847
• LogD (pH = 7.4): 1.4717181
• Log P: 1.471753
• 摩尔折射率: 119.911 cm^3
• 极化性: 41.174397 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5