2-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 532010
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c1(nc2c(s1)CCCC2)c1n(ccn1)CCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CCn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H19N7S/c1-2-4-15-14(3-1)22-19(27-15)18-21-10-12-26(18)11-7-16-23-17(25-24-16)13-5-8-20-9-6-13/h5-6,8-10,12H,1-4,7,11H2,(H,23,24,25)
• InChIKey: ARTKBURUEWZVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 10.020989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3774037
• LogD (pH = 7.4): 3.4229832
• Log P: 3.4246225
• 摩尔折射率: 135.9361 cm^3
• 极化性: 39.434948 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5