N-[(3-methylthiophen-2-yl)methyl]-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 413821
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)Cc2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C19H22N4OS/c1-3-6-15-11-17(22-21-15)19(24)23(12-16-7-4-5-9-20-16)13-18-14(2)8-10-25-18/h4-5,7-11H,3,6,12-13H2,1-2H3,(H,21,22)
• InChIKey: MUWAOXCHZOTQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-5-propyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3-methyl-2-thienyl)methyl]-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.756557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4931452
• LogD (pH = 7.4): 3.508858
• Log P: 3.5109465
• 摩尔折射率: 100.7913 cm^3
• 极化性: 37.80315 Å^3
• 极化表面积: 61.88 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: 3.45
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7