1-(6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridin-3-yl)ethan-1-one

• ChemBase编号: 485893
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c(cc([nH]1)C)CN(c1ncc(C(=O)C)cc1)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C13H16N4O/c1-9-6-12(16-15-9)8-17(3)13-5-4-11(7-14-13)10(2)18/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: VDXSFCOYWFZOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridin-3-yl)ethanone
• 别名: 1-(6-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.472102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1925085
• LogD (pH = 7.4): 1.323437
• Log P: 1.3254126
• 摩尔折射率: 71.9735 cm^3
• 极化性: 26.153137 Å^3
• 极化表面积: 61.88 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: 1.33
• LOG S: -2.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4