N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 835404
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C21H28N4O/c1-15-5-4-10-25(13-15)14-16-6-3-7-18(11-16)21(26)22-20-12-19(17-8-9-17)23-24(20)2/h3,6-7,11-12,15,17H,4-5,8-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: OJXKQSVRSBULKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72453564
• LogD (pH = 7.4): 2.4642916
• Log P: 3.650184
• 摩尔折射率: 116.8952 cm^3
• 极化性: 39.907917 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5