N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 572471
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(NC(=O)N2C(c3ncccc3)CCCC2)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)N1CCCCC1c1ccccn1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)10-13-25-19(14-16(3)23-25)22-20(26)24-12-7-5-9-18(24)17-8-4-6-11-21-17/h4,6,8,11,14-15,18H,5,7,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: GGZKIMQMDIGJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• 别名: N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-2-pyridin-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.220028
• LogD (pH = 7.4): 3.2346075
• Log P: 3.2347972
• 摩尔折射率: 114.3823 cm^3
• 极化性: 39.37184 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5