6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 759113
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(n2nccc2)c(c2ncc(C(=O)NCCCc3ncccc3)cc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C24H23N5O/c1-18-8-10-21(23(16-18)29-15-5-14-28-29)22-11-9-19(17-27-22)24(30)26-13-4-7-20-6-2-3-12-25-20/h2-3,5-6,8-12,14-17H,4,7,13H2,1H3,(H,26,30)
• InChIKey: VXCSJRZNCMACAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-methyl-2-(pyrazol-1-yl)phenyl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.932501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5278764
• LogD (pH = 7.4): 3.575508
• Log P: 3.5761518
• 摩尔折射率: 117.4312 cm^3
• 极化性: 46.320503 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.77
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7