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

• ChemBase编号: 848762
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H21N5OS/c1-11-7-12(19(2)18-11)8-17-15(21)13-9-16-14(22-13)10-20-5-3-4-6-20/h7,9H,3-6,8,10H2,1-2H3,(H,17,21)
• InChIKey: VRTXEYOWROZFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.438321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59563786
• LogD (pH = 7.4): 0.40915152
• Log P: 0.46285954
• 摩尔折射率: 98.4213 cm^3
• 极化性: 32.76258 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5