N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 794801
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(ncc(c1)NC(=O)c1ccc(CN2CC(CCC2)C)cc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-3-9-24(11-15)12-16-5-7-17(8-6-16)20(27)23-18-10-22-25(13-18)14-19(26)21-2/h5-8,10,13,15H,3-4,9,11-12,14H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: REIFSFFPJVGAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}-4-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.213748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7417146
• LogD (pH = 7.4): -0.2479881
• Log P: 1.5444431
• 摩尔折射率: 118.4547 cm^3
• 极化性: 40.16463 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6