methyl 5-[(1-propyl-1H-1,3-benzodiazol-5-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 654609
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3ncn(c3cc1)CCC)C2)C(=O)OC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N1CCc2c(C1)c(n[nH]2)C(=O)OC
• InChI: InChI=1S/C19H22N6O3/c1-3-7-25-11-20-15-9-12(4-5-16(15)25)21-19(27)24-8-6-14-13(10-24)17(23-22-14)18(26)28-2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: NGKGDIWNFFDMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-propyl-1H-1,3-benzodiazol-5-yl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(1-propyl-1,3-benzodiazol-5-yl)carbamoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-{[(1-propyl-1H-benzimidazol-5-yl)amino]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.564062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3847078
• LogD (pH = 7.4): 1.6548008
• Log P: 1.6631999
• 摩尔折射率: 105.7217 cm^3
• 极化性: 39.907024 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5