benzyl(methyl)[(3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 545176
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2Cc3c([nH]nc3)CC2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCc2c(C1)cn[nH]2)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-23(11-14-5-3-2-4-6-14)13-16-9-18(22-26-16)19(25)24-8-7-17-15(12-24)10-20-21-17/h2-6,9-10H,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: UQYLDBZXSIGPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)[(3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: benzyl(methyl)[(3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-phenyl-N-{[3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.975735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19618316
• LogD (pH = 7.4): 1.2050346
• Log P: 1.3673502
• 摩尔折射率: 100.6301 cm^3
• 极化性: 36.998707 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.85
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5