N-cyclopropyl-2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-4-carboxamide

• ChemBase编号: 453101
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(nccc1)c1ccc(CN(c2cc(C(=O)NC3CC3)ccn2)C)cc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)NC1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H21N5O/c1-24(14-15-3-7-18(8-4-15)25-12-2-10-22-25)19-13-16(9-11-21-19)20(26)23-17-5-6-17/h2-4,7-13,17H,5-6,14H2,1H3,(H,23,26)
• InChIKey: MVBMZVKEEYGBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.411522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7491777
• LogD (pH = 7.4): 2.8074477
• Log P: 2.8082473
• 摩尔折射率: 102.8038 cm^3
• 极化性: 38.54832 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6