N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 549941
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2ncc(c2)Cl)cc1
• Canonical SMILES: Clc1cnn(c1)CCCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H22ClN5O/c1-14-10-15(2)25(23-14)12-16-4-6-17(7-5-16)19(26)21-8-3-9-24-13-18(20)11-22-24/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: AKWDDKWTAHEOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[3-(4-chloropyrazol-1-yl)propyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.060657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.421629
• LogD (pH = 7.4): 2.424377
• Log P: 2.4244123
• 摩尔折射率: 125.9529 cm^3
• 极化性: 38.685734 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7