N-cyclopropyl-2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 404712
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)NC1CC1
• InChI: InChI=1S/C24H27N5O/c1-16-4-2-3-5-20(16)21-15-26-28-23(21)17-9-12-29(13-10-17)22-14-18(8-11-25-22)24(30)27-19-6-7-19/h2-5,8,11,14-15,17,19H,6-7,9-10,12-13H2,1H3,(H,26,28)(H,27,30)
• InChIKey: XQSXTNOKFREGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.141832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5152097
• LogD (pH = 7.4): 3.5751982
• Log P: 3.576023
• 摩尔折射率: 120.4344 cm^3
• 极化性: 45.72162 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5