N-(2-hydroxyethyl)-5-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 338634
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1n[nH]c2c1CN(C)CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-22-11-9-17-16(14-22)18(21-20-17)19(25)23(12-13-24)10-5-8-15-6-3-2-4-7-15/h2-8,24H,9-14H2,1H3,(H,20,21)/b8-5+
• InChIKey: RVXUKUKOXPVQPP-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-5-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.874755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2970042
• LogD (pH = 7.4): 1.110591
• Log P: 1.2781442
• 摩尔折射率: 101.3089 cm^3
• 极化性: 37.31261 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.0
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6