N-cycloheptyl-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxamide

• ChemBase编号: 702081
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)NC1CCCCCC1
• InChI: InChI=1S/C19H29N5OS/c1-13-16-17(23(2)22-13)21-19(26-16)24-11-9-14(10-12-24)18(25)20-15-7-5-3-4-6-8-15/h14-15H,3-12H2,1-2H3,(H,20,25)
• InChIKey: SMKLJLRAJXNTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cycloheptyl-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carboxamide
• 别名: N-cycloheptyl-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.228919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2095964
• LogD (pH = 7.4): 3.2096908
• Log P: 3.209692
• 摩尔折射率: 115.4436 cm^3
• 极化性: 40.127968 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3