4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 774512
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1ccc(CN2CC=CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CC=CC1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24N4O/c1-14(2)17-12-18(22(3)21-17)20-19(24)16-8-6-15(7-9-16)13-23-10-4-5-11-23/h4-9,12,14H,10-11,13H2,1-3H3,(H,20,24)
• InChIKey: MCVPAPWMNPCEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-ylmethyl)-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.953434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61665785
• LogD (pH = 7.4): 2.391191
• Log P: 3.2542615
• 摩尔折射率: 110.4334 cm^3
• 极化性: 36.713245 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: 2.55
• LOG S: -3.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5