2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole

• ChemBase编号: 323370
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c1(nc2c(s1)cccc2)N1CCC(c2n(c(nn2)Cn2nccc2)C)CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(s1)cccc2)Cn1cccn1
• InChI: InChI=1S/C19H21N7S/c1-24-17(13-26-10-4-9-20-26)22-23-18(24)14-7-11-25(12-8-14)19-21-15-5-2-3-6-16(15)27-19/h2-6,9-10,14H,7-8,11-13H2,1H3
• InChIKey: DPDNVTUCDJQIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6674283
• LogD (pH = 7.4): 2.6687694
• Log P: 2.6687865
• 摩尔折射率: 118.1782 cm^3
• 极化性: 40.60442 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4