2-cyclopentyl-N-[3-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 476641
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c12c([nH]nc2)CCN(C1)C1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCc2c(C1)cn[nH]2)CC1CCCC1
• InChI: InChI=1S/C24H33N5O/c30-24(14-18-4-1-2-5-18)26-20-6-3-7-22(15-20)28-11-8-21(9-12-28)29-13-10-23-19(17-29)16-25-27-23/h3,6-7,15-16,18,21H,1-2,4-5,8-14,17H2,(H,25,27)(H,26,30)
• InChIKey: DQSCWPLVSVZVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-{3-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.760268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23191224
• LogD (pH = 7.4): 2.0043337
• Log P: 2.9631865
• 摩尔折射率: 123.5745 cm^3
• 极化性: 45.948193 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.6
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5