2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 822266
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N4OS/c23-18(16-11-5-3-7-12(11)20-21-16)22-10-4-8-14(22)17-19-13-6-1-2-9-15(13)24-17/h1-2,6,9,14H,3-5,7-8,10H2,(H,20,21)
• InChIKey: HAJOCKAPGKFOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-pyrrolidinyl]-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 13.894712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.288624
• LogD (pH = 7.4): 3.2886703
• Log P: 3.288671
• 摩尔折射率: 93.4545 cm^3
• 极化性: 36.14447 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2