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

• ChemBase编号: 551234
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C20H27N5O3S/c1-23-17-4-6-25(18(26)13-15-3-2-12-29-15)14-16(17)19(22-23)20(27)21-5-7-24-8-10-28-11-9-24/h2-3,12H,4-11,13-14H2,1H3,(H,21,27)
• InChIKey: WGYAXJCNORBANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1731167
• LogD (pH = 7.4): 0.29715848
• Log P: 0.3081171
• 摩尔折射率: 123.3813 cm^3
• 极化性: 42.277454 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6