8-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 388810
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(nc2n(c1)cccc2C)C(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H20N6O/c1-14-6-5-11-26-13-17(24-20(14)26)21(28)25-16-7-4-8-18-15(16)12-23-27(18)19-9-2-3-10-22-19/h2-3,5-6,9-13,16H,4,7-8H2,1H3,(H,25,28)
• InChIKey: LKEUDNOJUXJOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-methyl-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.086145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6648433
• LogD (pH = 7.4): 2.672995
• Log P: 2.6731007
• 摩尔折射率: 107.9249 cm^3
• 极化性: 39.554707 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.53
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3