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

• ChemBase编号: 537585
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nc2c(n1C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1nc2c(n1C)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N6O/c1-3-28-18-10-13-26(15-20-23-17-8-4-5-9-19(17)25(20)2)14-16(18)21(24-28)22(29)27-11-6-7-12-27/h4-5,8-9H,3,6-7,10-15H2,1-2H3
• InChIKey: FAZWZHQFBUWRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2764958
• LogD (pH = 7.4): 1.8138484
• Log P: 1.8277128
• 摩尔折射率: 125.3378 cm^3
• 极化性: 43.968533 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.95
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3