N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 630378
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(n[nH]1)c1n(ccc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2[nH]nc(c2)c2cccn2C)nnc1C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-11(2)18-21-16(23)25-9-7-17-15(24)13-10-12(19-20-13)14-6-5-8-22(14)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,24)(H,19,20)
• InChIKey: KAOFUMRLIWONBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0069942
• LogD (pH = 7.4): 1.0030639
• Log P: 1.007514
• 摩尔折射率: 101.6766 cm^3
• 极化性: 38.04516 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7