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

• ChemBase编号: 606883
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H30N6O3/c1-3-4-16-13-18(25(2)24-16)21(29)26-10-6-17(7-11-26)27-19(5-9-22-27)23-20(28)15-8-12-30-14-15/h5,9,13,15,17H,3-4,6-8,10-12,14H2,1-2H3,(H,23,28)
• InChIKey: LKDVHEYUUDCMRS-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}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59249926
• LogD (pH = 7.4): 0.5926601
• Log P: 0.59266263
• 摩尔折射率: 136.0665 cm^3
• 极化性: 42.49696 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -5.87
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4