(3S,4S)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 419101
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCOCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-26-14-4-2-13(3-5-14)15-10-16(21-20-15)19(25)23-11-17(18(24)12-23)22-6-8-27-9-7-22/h2-5,10,17-18,24H,6-9,11-12H2,1H3,(H,20,21)/t17-,18-/m0/s1
• InChIKey: RNZAQBLLPWUZPH-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.4271755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09802835
• LogD (pH = 7.4): 0.412173
• Log P: 0.42887902
• 摩尔折射率: 100.4794 cm^3
• 极化性: 39.56253 Å^3
• 极化表面积: 90.92 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: 6
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.82
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4