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

• ChemBase编号: 504280
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H30N6O/c1-4-25-16(3)19(15(2)22-25)21-18(26)14-23-11-6-5-8-17(23)9-13-24-12-7-10-20-24/h7,10,12,17H,4-6,8-9,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: DKEZEZABYDUBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6618057
• LogD (pH = 7.4): 1.0099891
• Log P: 1.4177281
• 摩尔折射率: 127.4132 cm^3
• 极化性: 39.16021 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7