N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 597337
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c(NCc2ncccc2)cccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccccc1NCc1ccccn1)C)CC
• InChI: InChI=1S/C22H27N5O/c1-4-18(5-2)27-21(16(3)14-25-27)26-22(28)19-11-6-7-12-20(19)24-15-17-10-8-9-13-23-17/h6-14,18,24H,4-5,15H2,1-3H3,(H,26,28)
• InChIKey: SRUPMWRJGFJROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.559045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.616895
• LogD (pH = 7.4): 4.6250763
• Log P: 4.6251817
• 摩尔折射率: 125.1321 cm^3
• 极化性: 42.31378 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.11
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8