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

• ChemBase编号: 359482
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-26-20-9-12-27(14-16-8-11-23-19-7-4-3-6-17(16)19)15-18(20)21(25-26)22(28)24-10-5-13-29-2/h3-4,6-8,11H,5,9-10,12-15H2,1-2H3,(H,24,28)
• InChIKey: SKAUXQPRXORKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-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: 14.119756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5975036
• LogD (pH = 7.4): 1.0549035
• Log P: 1.4289695
• 摩尔折射率: 124.8475 cm^3
• 极化性: 44.08387 Å^3
• 极化表面积: 72.28 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: 1.46
• LOG S: -4.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6