N-{1-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 837795
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(cncc3)ccc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cccc2c1ccnc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O/c32-26(17-20-5-2-1-3-6-20)29-25-10-14-28-31(25)23-11-15-30(16-12-23)19-22-8-4-7-21-18-27-13-9-24(21)22/h1-10,13-14,18,23H,11-12,15-17,19H2,(H,29,32)
• InChIKey: PBTDOSQLAUHIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(5-isoquinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12076519
• LogD (pH = 7.4): 1.532655
• Log P: 3.0855308
• 摩尔折射率: 138.1566 cm^3
• 极化性: 49.619015 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6