1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 477400
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C25H32N6O2/c1-29-23-8-12-31(17-19-7-10-26-22-6-3-2-5-20(19)22)18-21(23)24(28-29)25(32)27-9-4-11-30-13-15-33-16-14-30/h2-3,5-7,10H,4,8-9,11-18H2,1H3,(H,27,32)
• InChIKey: YYFFJSMMSYPCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-N-[3-(4-morpholinyl)propyl]-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.120268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1645124
• LogD (pH = 7.4): 0.7825841
• Log P: 1.2760891
• 摩尔折射率: 140.8976 cm^3
• 极化性: 50.407948 Å^3
• 极化表面积: 75.52 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: 1.69
• LOG S: -3.27
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7