1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase编号: 575310
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-10-23(11-14(2)25-13)19(24)17-9-16(20-21-17)12-22-8-7-15-5-3-4-6-18(15)22/h3-9,13-14H,10-12H2,1-2H3,(H,20,21)/t13-,14+
• InChIKey: UPNVKFWYSYTRCX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC传统名: 1-({5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• 别名: 1-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 9.550867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5427935
• LogD (pH = 7.4): 2.5398517
• Log P: 2.5428345
• 摩尔折射率: 96.6306 cm^3
• 极化性: 37.544544 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.1
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3