5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 465899
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc2c(OCCO2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCCO2)CCC(F)(F)F)C
• InChI: InChI=1S/C21H25F3N4O3/c1-26(2)20(29)19-15-13-27(7-5-16(15)28(25-19)8-6-21(22,23)24)12-14-3-4-17-18(11-14)31-10-9-30-17/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: LIAVEXQVTQKBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6124034
• LogD (pH = 7.4): 1.6919029
• Log P: 1.7577968
• 摩尔折射率: 120.7733 cm^3
• 极化性: 40.428146 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.06
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5