N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 508338
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1sc(nc1)CN1CCCC1)C
• Canonical SMILES: CC(n1nc(cc1C)C)CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H25N5OS/c1-12-8-13(2)22(20-12)14(3)9-19-17(23)15-10-18-16(24-15)11-21-6-4-5-7-21/h8,10,14H,4-7,9,11H2,1-3H3,(H,19,23)
• InChIKey: RDTZQGGQXCRVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17479071
• LogD (pH = 7.4): 1.1823803
• Log P: 1.2362425
• 摩尔折射率: 107.5887 cm^3
• 极化性: 36.435493 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6