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

• ChemBase编号: 384435
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2Cc3c([nH]nc3)CC2)no1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H18N6O2/c1-12-21-16-4-2-3-5-18(16)25(12)11-14-8-17(23-27-14)19(26)24-7-6-15-13(10-24)9-20-22-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,22)
• InChIKey: RPWPYGUSHQDKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-[(3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]-1,3-benzodiazole
• 别名: 5-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolyl}carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40957123
• LogD (pH = 7.4): 1.037697
• Log P: 1.0589525
• 摩尔折射率: 100.3353 cm^3
• 极化性: 37.79032 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.54
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 3