N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 661628
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5OS/c25-19(15-2-1-10-24(12-15)13-18-20-9-11-26-18)22-16-5-3-14(4-6-16)17-7-8-21-23-17/h3-9,11,15H,1-2,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: MLSPVVRTIXSJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3224446
• LogD (pH = 7.4): 1.8986734
• Log P: 2.1813323
• 摩尔折射率: 104.3424 cm^3
• 极化性: 40.32574 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5