N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 707116
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1([nH]nc(c1)CC)C(=O)NC(c1c(nc(nc1)N1CCCCCCC1)C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-4-16-12-18(25-24-16)19(27)22-14(2)17-13-21-20(23-15(17)3)26-10-8-6-5-7-9-11-26/h12-14H,4-11H2,1-3H3,(H,22,27)(H,24,25)
• InChIKey: AZIJIUSDBXEPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.806044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9700422
• LogD (pH = 7.4): 2.9771223
• Log P: 2.9788947
• 摩尔折射率: 108.8222 cm^3
• 极化性: 40.136375 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5