4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 605123
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(n[nH]c2)c2cc(OC)ccc2)C1)C1CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H23N5O2/c1-28-15-7-3-6-14(10-15)20-16(11-22-24-20)21(27)26-9-8-18-17(12-26)19(25-23-18)13-4-2-5-13/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: XATKBBUPWSNBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole
• 别名: 3-cyclobutyl-5-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.591916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5659485
• LogD (pH = 7.4): 2.5661242
• Log P: 2.566407
• 摩尔折射率: 108.0338 cm^3
• 极化性: 41.190376 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4