N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 743195
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1n[nH]c2c1CCCC2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H26N4OS/c1-11(18-12(2)24-13(3)19-18)22(4)17(23)10-9-16-14-7-5-6-8-15(14)20-21-16/h11H,5-10H2,1-4H3,(H,20,21)
• InChIKey: ZQTXINZIVDEWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8893685
• LogD (pH = 7.4): 2.8928037
• Log P: 2.8928478
• 摩尔折射率: 97.6492 cm^3
• 极化性: 36.775288 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5