(3S,4S)-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 631374
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)27-19-12-24(11-18(19)25)20(26)16-9-15(21-22-16)10-23-8-7-14-5-3-4-6-17(14)23/h3-9,13,18-19,25H,10-12H2,1-2H3,(H,21,22)/t18-,19-/m0/s1
• InChIKey: WPDIIVJNSRATPC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.549968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9124585
• LogD (pH = 7.4): 1.9095106
• Log P: 1.9124995
• 摩尔折射率: 102.5931 cm^3
• 极化性: 40.006676 Å^3
• 极化表面积: 83.38 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.0
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 5