5-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 614096
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)CC2CCCCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c1-11-16(24-21-18-11)17(23)22-8-7-14-13(10-22)15(20-19-14)9-12-5-3-2-4-6-12/h12H,2-10H2,1H3,(H,19,20)
• InChIKey: VCZRKQSRIAJMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,2,3-thiadiazole
• 别名: 3-(cyclohexylmethyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.434261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.316552
• LogD (pH = 7.4): 2.3170977
• Log P: 2.3171046
• 摩尔折射率: 95.5697 cm^3
• 极化性: 35.193043 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3