3-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 352622
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C2CCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(18-13-7-3-4-8-15(13)20-23-18)24-10-9-16-14(11-24)17(22-21-16)12-5-1-2-6-12/h12H,1-11H2,(H,20,23)(H,21,22)
• InChIKey: FAAHLPJJNFGBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-cyclopentyl-5-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.312813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3812091
• LogD (pH = 7.4): 2.381684
• Log P: 2.3817425
• 摩尔折射率: 98.3433 cm^3
• 极化性: 36.061996 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.92
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2