N-cyclopropyl-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 653700
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2cc(C(=O)NC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H27N5O/c1-16-4-6-17(7-5-16)21-14-26-28-23(21)19-3-2-12-29(15-19)22-13-18(10-11-25-22)24(30)27-20-8-9-20/h4-7,10-11,13-14,19-20H,2-3,8-9,12,15H2,1H3,(H,26,28)(H,27,30)
• InChIKey: UEGANBUHGSNIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5575638
• LogD (pH = 7.4): 3.6167665
• Log P: 3.6175797
• 摩尔折射率: 120.3356 cm^3
• 极化性: 45.720543 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: 1.48
• LOG S: -3.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5