N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 533737
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(NC(=O)N2CCC(CC2)c2ccncc2)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)N1CCC(CC1)c1ccncc1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)6-13-25-19(14-16(3)23-25)22-20(26)24-11-7-18(8-12-24)17-4-9-21-10-5-17/h4-5,9-10,14-15,18H,6-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: RAVHSSISZPOHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5220382
• LogD (pH = 7.4): 2.6359956
• Log P: 2.637719
• 摩尔折射率: 115.1902 cm^3
• 极化性: 39.37283 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: 2.98
• LOG S: -3.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5