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

• ChemBase编号: 375979
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5OS/c25-19(22-17-4-2-16(3-5-17)18-13-26-14-20-18)23-10-6-15(7-11-23)12-24-9-1-8-21-24/h1-5,8-9,13-15H,6-7,10-12H2,(H,22,25)
• InChIKey: GCIBONFDVHDLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.714771
• LogD (pH = 7.4): 2.714971
• Log P: 2.7149746
• 摩尔折射率: 114.6061 cm^3
• 极化性: 39.861343 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4