N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 717367
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-11(2)14-9-15(22(4)21-14)17(24)19-12(3)16-20-18-10-23(16)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,19,24)
• InChIKey: PWSNUKFRGZQLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6359948
• LogD (pH = 7.4): 1.6361734
• Log P: 1.6361758
• 摩尔折射率: 105.5213 cm^3
• 极化性: 34.81544 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.1
• LOG S: -2.55
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5