N-benzyl-1-(2-hydroxyethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 455636
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N2CCCC2)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)N1CCCC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33N5O2/c33-17-16-32-25-12-15-30(19-22-8-10-23(11-9-22)31-13-4-5-14-31)20-24(25)26(29-32)27(34)28-18-21-6-2-1-3-7-21/h1-3,6-11,33H,4-5,12-20H2,(H,28,34)
• InChIKey: XTEWPRCBNNMJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-[4-(1-pyrrolidinyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0353223
• LogD (pH = 7.4): 2.575269
• Log P: 2.806543
• 摩尔折射率: 147.8918 cm^3
• 极化性: 51.08268 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.89
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 8