3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 493093
• 分子式: C22H24N8O
• 平均质量: 416.47896
• 单一同位素质量: 416.20730743
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1c3c(n(nc3)c3ncccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C22H24N8O/c1-14-16(15(2)29-22(27-14)24-13-26-29)9-10-21(31)28-18-6-5-7-19-17(18)12-25-30(19)20-8-3-4-11-23-20/h3-4,8,11-13,18H,5-7,9-10H2,1-2H3,(H,28,31)
• InChIKey: ZBHQMXNJHLALFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.904215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9823803
• LogD (pH = 7.4): 1.9824963
• Log P: 1.9824978
• 摩尔折射率: 129.3178 cm^3
• 极化性: 43.45588 Å^3
• 极化表面积: 102.89 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: 8
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.32
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5