methyl[2-(2-methyl-1,3-thiazol-4-yl)ethyl](4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 818836
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCc1nc(sc1)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCc1csc(n1)C
• InChI: InChI=1S/C15H22N4S/c1-11-16-12(10-20-11)7-8-19(2)9-15-13-5-3-4-6-14(13)17-18-15/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: FJBHXBDDPRIXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50926256
• LogD (pH = 7.4): 2.0720377
• Log P: 2.3414617
• 摩尔折射率: 83.7185 cm^3
• 极化性: 31.551155 Å^3
• 极化表面积: 44.81 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: 2.59
• LOG S: -3.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5