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

• ChemBase编号: 373665
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H30N4O3/c1-4-26-25(30)24-22-17-28(15-18-7-5-9-20(13-18)31-2)12-11-23(22)29(27-24)16-19-8-6-10-21(14-19)32-3/h5-10,13-14H,4,11-12,15-17H2,1-3H3,(H,26,30)
• InChIKey: ZFCVVIHEEYAHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5981201
• LogD (pH = 7.4): 2.9017687
• Log P: 3.024269
• 摩尔折射率: 137.3049 cm^3
• 极化性: 47.72178 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.81
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5