1-(cyclopropylmethyl)-N-ethyl-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 356468
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C23H27FN6O/c1-2-25-23(31)22-19-14-29(10-9-20(19)30(28-22)12-15-3-4-15)13-17-11-26-27-21(17)16-5-7-18(24)8-6-16/h5-8,11,15H,2-4,9-10,12-14H2,1H3,(H,25,31)(H,26,27)
• InChIKey: DVGXJRLHUXTLRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3106261
• LogD (pH = 7.4): 2.7128553
• Log P: 2.8756773
• 摩尔折射率: 130.3759 cm^3
• 极化性: 45.29759 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.79
• LOG S: -5.35
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6