N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 463901
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H34N6O/c1-7-26-16(3)18(15(2)24-26)14-25-12-9-17(10-13-25)27-19(8-11-22-27)23-20(28)21(4,5)6/h8,11,17H,7,9-10,12-14H2,1-6H3,(H,23,28)
• InChIKey: FCTKLSKXSHFZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36450768
• LogD (pH = 7.4): 1.4045063
• Log P: 2.3945224
• 摩尔折射率: 136.237 cm^3
• 极化性: 42.836033 Å^3
• 极化表面积: 67.98 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: 1.85
• LOG S: -5.27
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5