1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 698034
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)15-10-16(21-20-15)12-6-8-23(9-7-12)18(24)17-13-4-3-5-14(13)19-22-17/h10-12H,3-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FTERCEGGMUPJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.88241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5245674
• LogD (pH = 7.4): 2.5253544
• Log P: 2.5253646
• 摩尔折射率: 95.3783 cm^3
• 极化性: 34.95415 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: 1.44
• LOG S: -2.82
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3