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

• ChemBase编号: 641696
• 分子式: C22H29N7O
• 平均质量: 407.51196
• 单一同位素质量: 407.24335858
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)c3cnccc3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H29N7O/c1-4-28-17(3)20(16(2)26-28)15-27-12-8-19(9-13-27)29-21(7-11-24-29)25-22(30)18-6-5-10-23-14-18/h5-7,10-11,14,19H,4,8-9,12-13,15H2,1-3H3,(H,25,30)
• InChIKey: SRESTZRVBPXVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5306464
• LogD (pH = 7.4): 0.24226534
• Log P: 1.231488
• 摩尔折射率: 141.0482 cm^3
• 极化性: 44.14596 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.0
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5