N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 590710
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)CCc1scnc1C
• InChI: InChI=1S/C16H19N5OS/c1-11-15(23-10-17-11)6-8-21(3)16(22)13-9-12(18-19-13)14-5-4-7-20(14)2/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,19)
• InChIKey: ZJSMBBRUJLAWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.351816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6873989
• LogD (pH = 7.4): 1.6830858
• Log P: 1.6877971
• 摩尔折射率: 91.8539 cm^3
• 极化性: 35.04091 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5