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

• ChemBase编号: 469688
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H30N6O3/c1-3-10-29-15-19(17(2)27-29)14-28-11-7-20(8-12-28)30-23(6-9-25-30)26-24(31)18-4-5-21-22(13-18)33-16-32-21/h4-6,9,13,15,20H,3,7-8,10-12,14,16H2,1-2H3,(H,26,31)
• InChIKey: AYVQGPIQABUZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-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): -0.1594854
• LogD (pH = 7.4): 1.6123921
• Log P: 2.395355
• 摩尔折射率: 148.3463 cm^3
• 极化性: 47.6003 Å^3
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.07
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5