N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 337412
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H24N6O2/c1-11(15-21-17-10-22(15)8-5-9-24-2)18-16(23)14-12-6-3-4-7-13(12)19-20-14/h10-11H,3-9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: CTZQNFNQCFCFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.009318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47797126
• LogD (pH = 7.4): 0.4780843
• Log P: 0.4780868
• 摩尔折射率: 93.2723 cm^3
• 极化性: 33.712997 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7