N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 378468
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-23-11-16(9-20-23)10-22-12-18(19(13-22)21-15(3)24)17-7-5-14(2)6-8-17/h5-9,11,18-19H,4,10,12-13H2,1-3H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: MYUZTGZPCOGDQR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.706178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7644088
• LogD (pH = 7.4): 1.0076337
• Log P: 1.7959242
• 摩尔折射率: 107.7655 cm^3
• 极化性: 36.991047 Å^3
• 极化表面积: 50.16 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: 1.59
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5