4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridine

• ChemBase编号: 685452
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)c1ccncc1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)12-17-13-18(22(3)21-17)19(24)23-10-6-16(7-11-23)15-4-8-20-9-5-15/h4-5,8-9,13-14,16H,6-7,10-12H2,1-3H3
• InChIKey: SHBOXNVBZKVWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1208837
• LogD (pH = 7.4): 2.234393
• Log P: 2.23611
• 摩尔折射率: 106.7074 cm^3
• 极化性: 36.19434 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4