4-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 329194
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H15N5O2S/c1-11-16(26-10-20-11)18(24)21-17-15-13(23(2)22-17)6-3-7-14(15)25-12-5-4-8-19-9-12/h3-10H,1-2H3,(H,21,22,24)
• InChIKey: VWNDJGJTZMUJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.257305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2647152
• LogD (pH = 7.4): 2.3103404
• Log P: 2.3115432
• 摩尔折射率: 110.804 cm^3
• 极化性: 38.006268 Å^3
• 极化表面积: 81.93 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: 2.62
• LOG S: -4.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4