methyl 3-{[1-(cyclopropylmethyl)-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 334249
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C23H30N4O4/c1-30-18-7-5-16(6-8-18)13-26-12-10-20-19(15-26)22(25-27(20)14-17-3-4-17)23(29)24-11-9-21(28)31-2/h5-8,17H,3-4,9-15H2,1-2H3,(H,24,29)
• InChIKey: MEQBOGHZYXQWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.10705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3225405
• LogD (pH = 7.4): 1.6213058
• Log P: 1.7421267
• 摩尔折射率: 128.9756 cm^3
• 极化性: 44.882767 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.67
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8