5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 690386
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C(CCC)C)[nH]nc2c1CCC2
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H25N5O/c1-3-5-11(2)16-13-10-23(9-8-15(13)20-21-16)18(24)17-12-6-4-7-14(12)19-22-17/h11H,3-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ZZBYAHAQETVAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1-methylbutyl)-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.296383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4003403
• LogD (pH = 7.4): 2.4008389
• Log P: 2.4008996
• 摩尔折射率: 95.5445 cm^3
• 极化性: 34.94692 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4