3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 575061
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-14-9-4-5-10-15(14)22-23-17)25-12-6-11-16(25)19-21-18(24-27-19)13-7-2-1-3-8-13/h1-3,7-8,16H,4-6,9-12H2,(H,22,23)
• InChIKey: QNZOOKZOAGRESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 13.902806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6334293
• LogD (pH = 7.4): 3.633433
• Log P: 3.6334333
• 摩尔折射率: 113.012 cm^3
• 极化性: 38.09058 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3