3-methyl-1-propyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 749984
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1c[nH]nc1c1cccs1)C
• InChI: InChI=1S/C16H19N5OS/c1-3-6-21-10-13(11(2)20-21)16(22)17-8-12-9-18-19-15(12)14-5-4-7-23-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: CCVITFHTHMHWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3248441
• LogD (pH = 7.4): 2.325001
• Log P: 2.3250036
• 摩尔折射率: 102.7547 cm^3
• 极化性: 35.04085 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: 2.67
• LOG S: -3.88
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6