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

• ChemBase编号: 529947
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29N5O2/c1-3-28-27(33)26-23-18-31(17-20-11-13-29-24-10-5-4-9-22(20)24)14-12-25(23)32(30-26)16-19-7-6-8-21(15-19)34-2/h4-11,13,15H,3,12,14,16-18H2,1-2H3,(H,28,33)
• InChIKey: CHBJOBBUYUYXJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3500619
• LogD (pH = 7.4): 2.9873686
• Log P: 3.339595
• 摩尔折射率: 144.763 cm^3
• 极化性: 51.83249 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5