N,5,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 830308
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H21N7O/c1-10-8-11(2)24-17(18-10)19-15(22-24)16(25)23(3)9-14-12-6-4-5-7-13(12)20-21-14/h8H,4-7,9H2,1-3H3,(H,20,21)
• InChIKey: UADSUAYCWURXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9858434
• LogD (pH = 7.4): 1.985954
• Log P: 1.9859555
• 摩尔折射率: 107.1703 cm^3
• 极化性: 34.50262 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3