N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 482879
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nn(c1CCN(C2)CC=C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NCC
• InChI: InChI=1S/C20H26N4O2/c1-4-10-23-11-9-18-17(14-23)19(20(25)21-5-2)22-24(18)13-15-7-6-8-16(12-15)26-3/h4,6-8,12H,1,5,9-11,13-14H2,2-3H3,(H,21,25)
• InChIKey: MCWSNBHJUJFIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-allyl-N-ethyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.110147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9397943
• LogD (pH = 7.4): 2.1052747
• Log P: 2.1887171
• 摩尔折射率: 115.3918 cm^3
• 极化性: 39.054153 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5