N,N-dimethyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 713781
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-16-8-10-17(11-9-16)20-14-25-26-21(20)18-6-5-13-28(15-18)22-19(7-4-12-24-22)23(29)27(2)3/h4,7-12,14,18H,5-6,13,15H2,1-3H3,(H,25,26)
• InChIKey: UKJHDDGSJDPAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.455756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2333553
• LogD (pH = 7.4): 3.3735495
• Log P: 3.3756912
• 摩尔折射率: 118.0211 cm^3
• 极化性: 44.611546 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.41
• LOG S: -4.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4