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

• ChemBase编号: 365638
• 分子式: C18H21F3N4O2S
• 平均质量: 414.4451496
• 单一同位素质量: 414.13373159
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)C(=O)Cc1cscc1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C)Cc1ccsc1
• InChI: InChI=1S/C18H21F3N4O2S/c1-23(2)17(27)16-13-10-24(15(26)9-12-4-8-28-11-12)6-3-14(13)25(22-16)7-5-18(19,20)21/h4,8,11H,3,5-7,9-10H2,1-2H3
• InChIKey: DRJLWKFHDONQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[2-(thiophen-3-yl)acetyl]-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-[2-(thiophen-3-yl)acetyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-(3-thienylacetyl)-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): 1.4543442
• LogD (pH = 7.4): 1.4543447
• Log P: 1.4543447
• 摩尔折射率: 111.3022 cm^3
• 极化性: 36.4942 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -4.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5