N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 721039
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N5O3S/c1-14-22-11-17(30-14)12-25-8-5-16(6-9-25)26-20(4-7-23-26)24-21(27)15-2-3-18-19(10-15)29-13-28-18/h2-4,7,10-11,16H,5-6,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: CPAPAOHOHMZNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1123495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59954876
• LogD (pH = 7.4): 1.1649987
• Log P: 1.8710914
• 摩尔折射率: 125.012 cm^3
• 极化性: 43.156837 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.32
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5