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

• ChemBase编号: 754481
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1cc(Cl)ccc1)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C(Oc1cccc(c1)Cl)C)CC
• InChI: InChI=1S/C26H29ClN4O4/c1-4-31-23-12-13-30(26(33)17(2)35-21-7-5-6-19(27)14-21)16-22(23)24(29-31)25(32)28-15-18-8-10-20(34-3)11-9-18/h5-11,14,17H,4,12-13,15-16H2,1-3H3,(H,28,32)
• InChIKey: ZZDLMNDROOCBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3740735
• LogD (pH = 7.4): 3.374074
• Log P: 3.3740742
• 摩尔折射率: 145.7611 cm^3
• 极化性: 51.2306 Å^3
• 极化表面积: 85.69 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: 3.57
• LOG S: -6.21
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6