4-{5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 540278
• 分子式: C25H26ClN5O4
• 平均质量: 495.95804
• 单一同位素质量: 495.16733202
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2OCOc2cc1Cl)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C25H26ClN5O4/c26-20-12-23-22(34-16-35-23)11-17(20)13-29-6-4-21-19(15-29)24(25(32)30-7-9-33-10-8-30)28-31(21)14-18-3-1-2-5-27-18/h1-3,5,11-12H,4,6-10,13-16H2
• InChIKey: WAFMTMLZHGGSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4717407
• LogD (pH = 7.4): 2.0641086
• Log P: 2.079057
• 摩尔折射率: 141.4937 cm^3
• 极化性: 49.83747 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.54
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5