N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 627586
• 分子式: C18H23F3N4O2
• 平均质量: 384.3960296
• 单一同位素质量: 384.17731066
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1oc(cc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C18H23F3N4O2/c1-12-4-5-13(27-12)10-24-8-6-15-14(11-24)16(17(26)23(2)3)22-25(15)9-7-18(19,20)21/h4-5H,6-11H2,1-3H3
• InChIKey: UMLWPLFZEDNUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(5-methyl-2-furyl)methyl]-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): 0.220492
• LogD (pH = 7.4): 1.4391882
• Log P: 1.5356117
• 摩尔折射率: 107.3565 cm^3
• 极化性: 34.780666 Å^3
• 极化表面积: 54.51 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: 1.03
• LOG S: -3.94
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5