N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 767456
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn(c(c1)NC(=O)c1ccc(s1)C1CCCN1)c1ccccn1
• InChI: InChI=1S/C18H19N5OS/c1-12-11-17(23(22-12)16-6-2-3-9-20-16)21-18(24)15-8-7-14(25-15)13-5-4-10-19-13/h2-3,6-9,11,13,19H,4-5,10H2,1H3,(H,21,24)
• InChIKey: MPSNPLAVSKSIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.915876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33522078
• LogD (pH = 7.4): 0.85356593
• Log P: 2.8176296
• 摩尔折射率: 99.0878 cm^3
• 极化性: 37.05436 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4