N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 336484
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H22N6OS/c1-12-7-8-16(26-12)14-9-15(22-21-14)18(25)19-10-17-23-20-11-24(17)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,19,25)(H,21,22)
• InChIKey: VHEVBGQHUIKGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4692416
• LogD (pH = 7.4): 2.4586713
• Log P: 2.4694963
• 摩尔折射率: 103.3299 cm^3
• 极化性: 38.97459 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5