1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase编号: 574268
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(25-13-17(14-25)23-7-9-27-10-8-23)18-11-16(21-22-18)12-24-6-5-15-3-1-2-4-19(15)24/h1-6,11,17H,7-10,12-14H2,(H,21,22)
• InChIKey: NCWMSPYXNFMCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC传统名: 1-({5-[3-(morpholin-4-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• 别名: 1-({3-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 9.559707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4401399
• LogD (pH = 7.4): 1.6109171
• Log P: 1.6165711
• 摩尔折射率: 103.5133 cm^3
• 极化性: 40.183933 Å^3
• 极化表面积: 66.39 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.79
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 4