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

• ChemBase编号: 340421
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c1-25-20-7-9-27(15-17-3-5-18(29-2)6-4-17)16-19(20)21(24-25)22(28)23-8-10-26-11-13-30-14-12-26/h3-6H,7-16H2,1-2H3,(H,23,28)
• InChIKey: DCZCGZPWDFXYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1033945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0539976
• LogD (pH = 7.4): 0.75714594
• Log P: 0.9008034
• 摩尔折射率: 128.5741 cm^3
• 极化性: 44.479107 Å^3
• 极化表面积: 71.86 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: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.22
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6