N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 443973
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-13(2)11-15-12-17(24-23-15)20(28)25-9-6-16(7-10-25)26-18(5-8-21-26)22-19(27)14-3-4-14/h5,8,12-14,16H,3-4,6-7,9-11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: MQIBSKCNCGJXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.753043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4032437
• LogD (pH = 7.4): 1.4015799
• Log P: 1.4034573
• 摩尔折射率: 118.8026 cm^3
• 极化性: 40.01839 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -6.45
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5