N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739241
• 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)CC(C)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC(CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1sccc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13(2)11-23(12-18-14(3)6-9-25-18)19(24)17-10-16(21-22-17)15-4-7-20-8-5-15/h4-10,13H,11-12H2,1-3H3,(H,21,22)
• InChIKey: ZHLRLHOMLBKMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3040085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6969376
• LogD (pH = 7.4): 3.700541
• Log P: 3.7059057
• 摩尔折射率: 101.3899 cm^3
• 极化性: 39.2359 Å^3
• 极化表面积: 61.88 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: 2.18
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6