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

• ChemBase编号: 524987
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-4-5-18-16(10-21-23-18)20(26)24-11-17(19(12-24)22-13(2)25)14-6-8-15(27-3)9-7-14/h6-10,17,19H,4-5,11-12H2,1-3H3,(H,21,23)(H,22,25)/t17-,19+/m0/s1
• InChIKey: OUMWBRFSDMTNQY-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.461331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2772679
• LogD (pH = 7.4): 1.2773786
• Log P: 1.2774179
• 摩尔折射率: 103.3714 cm^3
• 极化性: 39.078552 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6