N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 337186
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)c(n[nH]c1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]nc1C)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-17(12-22-23-14)19(25)21-11-16-9-6-10-20-18(16)24(2)13-15-7-4-3-5-8-15/h3-10,12H,11,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QYUFECOIQGZHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7281499
• LogD (pH = 7.4): 2.3930628
• Log P: 2.4168916
• 摩尔折射率: 100.1224 cm^3
• 极化性: 36.683224 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.71
• LOG S: -4.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6