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

• ChemBase编号: 764078
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-4-15-13-17(24(2)23-15)20(28)25-11-8-16(9-12-25)26-18(7-10-21-26)22-19(27)14-5-6-14/h7,10,13-14,16H,3-6,8-9,11-12H2,1-2H3,(H,22,27)
• InChIKey: FGMZEKWCBMFYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2399507
• LogD (pH = 7.4): 1.2401118
• Log P: 1.2401142
• 摩尔折射率: 129.47 cm^3
• 极化性: 39.940105 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -6.65
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4