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

• ChemBase编号: 546782
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCN(C2)CC(C)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)CC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-5-22-21(26)20-18-14-24(12-15(2)3)10-9-19(18)25(23-20)13-16-7-6-8-17(11-16)27-4/h6-8,11,15H,5,9-10,12-14H2,1-4H3,(H,22,26)
• InChIKey: RGKRDAHMFXYPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-5-isobutyl-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: 14.110246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27234647
• LogD (pH = 7.4): 2.031708
• Log P: 2.7017705
• 摩尔折射率: 119.9733 cm^3
• 极化性: 41.137077 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: 3.1
• LOG S: -4.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4