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

• ChemBase编号: 787461
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H30N6O2/c1-4-7-18-16-21(28(3)27-18)24(32)29-14-11-19(12-15-29)30-22(10-13-25-30)26-23(31)20-9-6-5-8-17(20)2/h5-6,8-10,13,16,19H,4,7,11-12,14-15H2,1-3H3,(H,26,31)
• InChIKey: SRNSLIGOJPWYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.827754
• LogD (pH = 7.4): 2.8279119
• Log P: 2.8279138
• 摩尔折射率: 147.7825 cm^3
• 极化性: 46.449276 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: 1.76
• LOG S: -7.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4