1-(cyclopropylmethyl)-N-ethyl-5-(3-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 491074
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(F)ccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-19(26)18-16-12-24(20(27)14-4-3-5-15(21)10-14)9-8-17(16)25(23-18)11-13-6-7-13/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,22,26)
• InChIKey: XFKFKHXXQZHZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-fluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-fluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-fluorobenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8950127
• LogD (pH = 7.4): 1.8950133
• Log P: 1.8950135
• 摩尔折射率: 112.2534 cm^3
• 极化性: 37.155293 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4