5-(methoxymethyl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]thiophene-2-carboxamide

• ChemBase编号: 464524
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-11(2)24-14-7-5-6-13-16(14)17(20-21(13)3)19-18(22)15-9-8-12(25-15)10-23-4/h5-9,11H,10H2,1-4H3,(H,19,20,22)
• InChIKey: PTWXRKALJHFFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6431303
• LogD (pH = 7.4): 3.6429436
• Log P: 3.6431353
• 摩尔折射率: 111.0078 cm^3
• 极化性: 38.26328 Å^3
• 极化表面积: 65.38 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: 65.38 Å^2
• 可自由旋转的化学键: 6