N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-methyl-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 844420
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)C(Cn1nccc1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-13(11-22-9-3-7-19-22)17(24)21-16-6-8-20-23(16)12-14-4-2-5-15(18)10-14/h2-10,13H,11-12H2,1H3,(H,21,24)
• InChIKey: IWAGPPOWEVGYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.399818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9388525
• LogD (pH = 7.4): 2.939056
• Log P: 2.939059
• 摩尔折射率: 116.1713 cm^3
• 极化性: 35.341053 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6