5-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole

• ChemBase编号: 827566
• 分子式: C18H20ClN5S
• 平均质量: 373.9029
• 单一同位素质量: 373.11279435
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nns1)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H20ClN5S/c1-11(2)17-16(25-23-22-17)10-24-8-7-15-14(9-24)18(21-20-15)12-3-5-13(19)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,20,21)
• InChIKey: YKBZCGSURVENRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC传统名: 5-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-isopropyl-1,2,3-thiadiazole
• 别名: 3-(4-chlorophenyl)-5-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8966584
• LogD (pH = 7.4): 4.2616796
• Log P: 4.4076777
• 摩尔折射率: 103.6422 cm^3
• 极化性: 39.988113 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.98
• LOG S: -4.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4