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

• ChemBase编号: 755030
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c(n[nH]c3)CC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H22N6O2/c1-23-17-3-2-13(10-16(17)21-19(23)24-6-8-27-9-7-24)18(26)25-5-4-15-14(12-25)11-20-22-15/h2-3,10-11H,4-9,12H2,1H3,(H,20,22)
• InChIKey: KJYDLWPMIQYQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3018862
• LogD (pH = 7.4): 1.451023
• Log P: 1.4533349
• 摩尔折射率: 102.7452 cm^3
• 极化性: 38.902412 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.06
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 2