3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 584833
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(21-17-8-4-5-9-19(17)24-26-21)27-12-10-16(11-13-27)20-18(14-23-25-20)15-6-2-1-3-7-15/h1-3,6-7,14,16H,4-5,8-13H2,(H,23,25)(H,24,26)
• InChIKey: FXPSAOPMVUZCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.794698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2421958
• LogD (pH = 7.4): 3.2422652
• Log P: 3.2422664
• 摩尔折射率: 111.3226 cm^3
• 极化性: 42.29067 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.17
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3