N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 421861
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)[nH]nc(c1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-8-16(21-20-11)18(24)22-9-15(17(10-22)19-12(2)23)13-4-6-14(25-3)7-5-13/h4-8,15,17H,9-10H2,1-3H3,(H,19,23)(H,20,21)/t15-,17+/m0/s1
• InChIKey: MNTRPKFPCYKFJT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.845709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.052131172
• LogD (pH = 7.4): 0.05079698
• Log P: 0.052314453
• 摩尔折射率: 94.021 cm^3
• 极化性: 35.409092 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4