2-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole

• ChemBase编号: 365563
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H31N5O2S/c1-17(2)7-10-29-20-8-9-27(16-22-25-19-5-3-4-6-21(19)32-22)15-18(20)23(26-29)24(30)28-11-13-31-14-12-28/h3-6,17H,7-16H2,1-2H3
• InChIKey: HQZNLMPIMQDUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
• IUPAC传统名: 2-{[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
• 别名: 5-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3628266
• LogD (pH = 7.4): 3.0648456
• Log P: 3.0878167
• 摩尔折射率: 137.8084 cm^3
• 极化性: 49.405663 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5