3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine

• ChemBase编号: 472999
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc([nH]n2)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c23-20-12-19(25-26-20)22(29)28-11-10-18-17(13-28)21(27-24-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,24,27)(H3,23,25,26)
• InChIKey: WUQLDKDIHQWBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-5-amine
• IUPAC传统名: 5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2H-pyrazol-3-amine
• 别名: 3-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.640731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.661624
• LogD (pH = 7.4): 2.6615386
• Log P: 2.661784
• 摩尔折射率: 113.6968 cm^3
• 极化性: 44.229557 Å^3
• 极化表面积: 103.69 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: 3
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 3