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

• ChemBase编号: 405200
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CCC)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H29N7O/c1-3-11-28-16-19(17(2)26-28)15-27-12-7-20(8-13-27)29-21(6-10-24-29)25-22(30)18-5-4-9-23-14-18/h4-6,9-10,14,16,20H,3,7-8,11-13,15H2,1-2H3,(H,25,30)
• InChIKey: DOPRGEOYKXUYIV-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)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0042217
• LogD (pH = 7.4): 0.7714806
• Log P: 1.5544491
• 摩尔折射率: 140.4225 cm^3
• 极化性: 44.224037 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.9
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5