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

• ChemBase编号: 497505
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCC(c1ccc(o1)C)C)CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H34N4O3/c1-5-27-26(31)25-22-17-29(13-11-18(2)24-10-9-19(3)33-24)14-12-23(22)30(28-25)16-20-7-6-8-21(15-20)32-4/h6-10,15,18H,5,11-14,16-17H2,1-4H3,(H,27,31)
• InChIKey: YXJGXSCWLZRFKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.181712
• LogD (pH = 7.4): 2.893133
• Log P: 3.3840437
• 摩尔折射率: 142.3639 cm^3
• 极化性: 49.28703 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.37
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7