N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 526548
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H20N8O/c17-12-2-4-13(5-3-12)24-10-14(21-22-24)16(25)19-8-11-9-20-23-7-1-6-18-15(11)23/h1,6-7,9-10,12-13H,2-5,8,17H2,(H,19,25)/t12-,13+
• InChIKey: ZJXCWMPMBKMLEM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.547054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8375947
• LogD (pH = 7.4): -2.5484583
• Log P: -0.014515643
• 摩尔折射率: 113.5909 cm^3
• 极化性: 34.413536 Å^3
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.0
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 4