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

• ChemBase编号: 847192
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(nc2c(s1)cccc2)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(s1)cccc2)CN1CCCC1
• InChI: InChI=1S/C20H26N6S/c1-24-18(14-25-10-4-5-11-25)22-23-19(24)15-8-12-26(13-9-15)20-21-16-6-2-3-7-17(16)27-20/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: RODUIUZKKAZELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[4-methyl-5-(pyrrolidin-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): 1.2747598
• LogD (pH = 7.4): 2.6930838
• Log P: 2.8636477
• 摩尔折射率: 110.7459 cm^3
• 极化性: 42.442352 Å^3
• 极化表面积: 50.08 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: 2.55
• LOG S: -3.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4