5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 596929
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H23N5O2/c1-13-5-8-18-17(10-13)19(26-25-18)20(27)24-11-15-4-3-9-22-21(15)28-16-7-6-14(2)23-12-16/h3-4,6-7,9,12-13H,5,8,10-11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: OULGUSKBVJNSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.350815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2630901
• LogD (pH = 7.4): 2.3980808
• Log P: 2.4001796
• 摩尔折射率: 106.6496 cm^3
• 极化性: 40.038227 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5