3-(1H-pyrazol-1-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase编号: 458488
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4OS/c25-20(16-6-3-5-15(13-16)14-24-12-4-10-22-24)21-11-9-19-23-17-7-1-2-8-18(17)26-19/h3-6,10,12-13H,1-2,7-9,11,14H2,(H,21,25)
• InChIKey: NLTFJCJCLNJAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• 别名: 3-(1H-pyrazol-1-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.920366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3510258
• LogD (pH = 7.4): 3.3519385
• Log P: 3.35195
• 摩尔折射率: 114.393 cm^3
• 极化性: 38.85251 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6