N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 428791
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1n[nH]c3c1CCC3)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N7O/c1-10(2)15-7-13(20-17-18-9-19-24(15)17)16(25)23(3)8-14-11-5-4-6-12(11)21-22-14/h7,9-10H,4-6,8H2,1-3H3,(H,21,22)
• InChIKey: JQVGMEOTDMQILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.865248
• LogD (pH = 7.4): 1.8653587
• Log P: 1.8653601
• 摩尔折射率: 106.9405 cm^3
• 极化性: 34.57207 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.22
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4