N-(1-methyl-1H-pyrazol-5-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 702845
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(NC(=O)c2cc(CN(CC3(COC3)C)C)ccc2)n(ncc1)C
• Canonical SMILES: CN(CC1(C)COC1)Cc1cccc(c1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C18H24N4O2/c1-18(12-24-13-18)11-21(2)10-14-5-4-6-15(9-14)17(23)20-16-7-8-19-22(16)3/h4-9H,10-13H2,1-3H3,(H,20,23)
• InChIKey: VYSGELBSGBUYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(2-methylpyrazol-3-yl)benzamide
• 别名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.983814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1255487
• LogD (pH = 7.4): 0.6265492
• Log P: 1.7461437
• 摩尔折射率: 106.4725 cm^3
• 极化性: 35.884125 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6