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

• ChemBase编号: 385155
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-7-5-6-14(10-15)16-11-17(22-21-16)20(26)24-12-18(19(25)13-24)23-8-3-2-4-9-23/h5-7,10-11,18-19,25H,2-4,8-9,12-13H2,1H3,(H,21,22)/t18-,19-/m0/s1
• InChIKey: UPOZCAIYUMNPFO-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0150812
• LogD (pH = 7.4): 0.7487811
• Log P: 1.2885858
• 摩尔折射率: 103.5469 cm^3
• 极化性: 40.704056 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4