N-cyclopentyl-1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 577895
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nnn(c1)C1CN(c2nnc(cc2)C(C)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)c1ccc(nn1)C(C)C)NC1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-14(2)17-9-10-19(24-22-17)26-11-5-8-16(12-26)27-13-18(23-25-27)20(28)21-15-6-3-4-7-15/h9-10,13-16H,3-8,11-12H2,1-2H3,(H,21,28)
• InChIKey: NPWHLDHJXHKRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(6-isopropylpyridazin-3-yl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(6-isopropylpyridazin-3-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9642534
• LogD (pH = 7.4): 2.9820888
• Log P: 2.9823353
• 摩尔折射率: 120.8763 cm^3
• 极化性: 40.403656 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5