N-[1-({1-[(3-methylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 437582
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(ncc1)CC1=CCCN(Cc2ncccc2C)C1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1CC1=CCCN(C1)Cc1ncccc1C
• InChI: InChI=1S/C18H23N5O/c1-14-5-3-8-19-17(14)13-22-10-4-6-16(11-22)12-23-18(7-9-20-23)21-15(2)24/h3,5-9H,4,10-13H2,1-2H3,(H,21,24)
• InChIKey: GBFOMFRBINDXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({1-[(3-methylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-({1-[(3-methylpyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)pyrazol-3-yl]acetamide
• 别名: N-[1-({1-[(3-methylpyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6058855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73337
• LogD (pH = 7.4): 0.85185415
• Log P: 1.1454898
• 摩尔折射率: 106.9405 cm^3
• 极化性: 35.922012 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5