5-[(9-ethyl-9H-carbazol-3-yl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 637981
• 分子式: C27H30F3N5O
• 平均质量: 497.5552096
• 单一同位素质量: 497.24024527
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc2c(n(c3c2cccc3)CC)cc1)C(=O)N(C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C27H30F3N5O/c1-4-34-22-8-6-5-7-19(22)20-15-18(9-10-23(20)34)16-33-13-11-24-21(17-33)25(26(36)32(2)3)31-35(24)14-12-27(28,29)30/h5-10,15H,4,11-14,16-17H2,1-3H3
• InChIKey: JJOUCQRLSUCBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(9-ethyl-9H-carbazol-3-yl)methyl]-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-[(9-ethylcarbazol-3-yl)methyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(9-ethyl-9H-carbazol-3-yl)methyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.208685
• LogD (pH = 7.4): 3.8135529
• Log P: 4.123358
• 摩尔折射率: 146.8754 cm^3
• 极化性: 52.15028 Å^3
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -7.07
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5