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

• ChemBase编号: 767989
• 分子式: C22H24F3N5O
• 平均质量: 431.4540696
• 单一同位素质量: 431.19329507
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCC(F)(F)F)C
• InChI: InChI=1S/C22H24F3N5O/c1-28(2)21(31)20-17-14-29(11-8-19(17)30(27-20)12-9-22(23,24)25)13-15-7-10-26-18-6-4-3-5-16(15)18/h3-7,10H,8-9,11-14H2,1-2H3
• InChIKey: ZPLCENPVIGFXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(quinolin-4-ylmethyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(quinolin-4-ylmethyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(4-quinolinylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51983225
• LogD (pH = 7.4): 2.1453161
• Log P: 2.4777067
• 摩尔折射率: 123.7372 cm^3
• 极化性: 42.542793 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5