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

• ChemBase编号: 326101
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N6O3/c1-14-10-16(25-24-14)12-26-8-5-17(6-9-26)27-20(4-7-22-27)23-21(28)15-2-3-18-19(11-15)30-13-29-18/h2-4,7,10-11,17H,5-6,8-9,12-13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: RLDRILOGAXLYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098728
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6880379
• LogD (pH = 7.4): 0.95322984
• Log P: 1.3123497
• 摩尔折射率: 123.7352 cm^3
• 极化性: 42.171486 Å^3
• 极化表面积: 97.3 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: 2
• Log P: 1.03
• LOG S: -4.21
• 极化表面积: 97.3 Å^2
• 可自由旋转的化学键: 5