1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 614225
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OCCO)ccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCC
• InChI: InChI=1S/C22H30N4O3/c1-2-23-22(28)21-19-15-25(9-8-20(19)26(24-21)14-16-6-7-16)13-17-4-3-5-18(12-17)29-11-10-27/h3-5,12,16,27H,2,6-11,13-15H2,1H3,(H,23,28)
• InChIKey: CPLPIBRXDITUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[3-(2-hydroxyethoxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.075228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1276312
• LogD (pH = 7.4): 1.426937
• Log P: 1.5479425
• 摩尔折射率: 124.4634 cm^3
• 极化性: 42.87843 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.75
• LOG S: -4.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8