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

• ChemBase编号: 852310
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)NC1CC1
• InChI: InChI=1S/C28H30N6O2/c1-36-22-9-5-19(6-10-22)11-16-34-25-12-15-33(17-20-3-2-4-24-26(20)30-14-13-29-24)18-23(25)27(32-34)28(35)31-21-7-8-21/h2-6,9-10,13-14,21H,7-8,11-12,15-18H2,1H3,(H,31,35)
• InChIKey: LVRJKVKIKNRMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2038972
• LogD (pH = 7.4): 2.693027
• Log P: 2.9051907
• 摩尔折射率: 149.4517 cm^3
• 极化性: 53.81221 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.99
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7