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

• ChemBase编号: 747663
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2cc(C(=O)NC)ccn2)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O/c1-15-5-7-16(8-6-15)19-13-25-26-21(19)18-4-3-11-27(14-18)20-12-17(9-10-24-20)22(28)23-2/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: KPZCFYWDKHBWCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0902379
• LogD (pH = 7.4): 3.1511762
• Log P: 3.1520152
• 摩尔折射率: 113.1244 cm^3
• 极化性: 42.765663 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4