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

• ChemBase编号: 784458
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13(9-17-10-14(2)21-22-17)20-18(24)16-6-3-5-15(11-16)12-23-8-4-7-19-23/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: HVJCMDKPWJPHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.652888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7550099
• LogD (pH = 7.4): 1.7564403
• Log P: 1.7564585
• 摩尔折射率: 105.6023 cm^3
• 极化性: 35.008305 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.34
• LOG S: -2.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6