2-methyl-N-({3-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 602889
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: c12nc(sc1CCCC2NCc1c(nn(c1)CCN1CCCCC1)C)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NCc1cn(nc1C)CCN1CCCCC1
• InChI: InChI=1S/C20H31N5S/c1-15-17(14-25(23-15)12-11-24-9-4-3-5-10-24)13-21-18-7-6-8-19-20(18)22-16(2)26-19/h14,18,21H,3-13H2,1-2H3
• InChIKey: DSIQJEYRJQWBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: 2-methyl-N-({3-methyl-1-[2-(piperidin-1-yl)ethyl]pyrazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: 2-methyl-N-{[3-methyl-1-(2-piperidin-1-ylethyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1051083
• LogD (pH = 7.4): 1.1767294
• Log P: 2.8210597
• 摩尔折射率: 118.8965 cm^3
• 极化性: 41.551346 Å^3
• 极化表面积: 45.98 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: 2.32
• LOG S: -2.9
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6