[1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxy-1H-indazol-3-yl)methyl]methylamine

• ChemBase编号: 415020
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1C)C)C(N(Cc1n[nH]c2c1ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H22N4OS/c1-10(17-11(2)23-12(3)18-17)21(4)9-16-14-7-6-13(22-5)8-15(14)19-20-16/h6-8,10H,9H2,1-5H3,(H,19,20)
• InChIKey: SFSNGTNQAQQMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxy-1H-indazol-3-yl)methyl]methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxy-1H-indazol-3-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(6-methoxy-1H-indazol-3-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.373487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0627627
• LogD (pH = 7.4): 2.9273438
• Log P: 2.9639328
• 摩尔折射率: 93.8465 cm^3
• 极化性: 36.930733 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.21
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5