3-(4-methyl-1,3-thiazol-5-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 656645
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)24-14-7-5-6-13-17(14)18(21-22(13)4)20-16(23)9-8-15-12(3)19-10-25-15/h5-7,10-11H,8-9H2,1-4H3,(H,20,21,23)
• InChIKey: JZIVRTGWVQCBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.303085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0690374
• LogD (pH = 7.4): 3.0693183
• Log P: 3.0693743
• 摩尔折射率: 111.1571 cm^3
• 极化性: 38.45478 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6