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

• ChemBase编号: 486033
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1n[nH]cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1n[nH]cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H28N6O2/c1-26(2)22(29)21-19-15-27(14-17-8-11-23-24-17)12-10-20(19)28(25-21)13-9-16-4-6-18(30-3)7-5-16/h4-8,11H,9-10,12-15H2,1-3H3,(H,23,24)
• InChIKey: SHRDJOWSFWOASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3486042
• LogD (pH = 7.4): 1.7157025
• Log P: 1.7231256
• 摩尔折射率: 128.91 cm^3
• 极化性: 43.786842 Å^3
• 极化表面积: 79.28 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: 1.01
• LOG S: -3.75
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6