N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase编号: 518468
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1cc(CN2CC=CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC=CC1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)18-13-19(23(3)22-18)21-20(25)17-9-7-8-16(12-17)14-24-10-5-4-6-11-24/h4-5,7-9,12-13,15H,6,10-11,14H2,1-3H3,(H,21,25)
• InChIKey: RIDGQPZEMMMJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.929459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3809249
• LogD (pH = 7.4): 3.0806713
• Log P: 3.5429227
• 摩尔折射率: 115.1884 cm^3
• 极化性: 38.556915 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: 2.92
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5