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

• ChemBase编号: 655694
• 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)C)C(=O)NC1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H27FN6O/c1-29-20-10-11-30(13-16-12-25-27-21(16)15-6-8-17(24)9-7-15)14-19(20)22(28-29)23(31)26-18-4-2-3-5-18/h6-9,12,18H,2-5,10-11,13-14H2,1H3,(H,25,27)(H,26,31)
• InChIKey: ZMDAGAJMBPZKGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4939564
• LogD (pH = 7.4): 2.9188209
• Log P: 3.092994
• 摩尔折射率: 130.0985 cm^3
• 极化性: 45.29776 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.55
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5