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

• ChemBase编号: 854165
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C21H27N5O3/c1-29-19(27)6-9-23-21(28)20-17-14-25(12-16-3-2-8-22-11-16)10-7-18(17)26(24-20)13-15-4-5-15/h2-3,8,11,15H,4-7,9-10,12-14H2,1H3,(H,23,28)
• InChIKey: NJBXHWJVYDRUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(3-pyridinylmethyl)-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): -0.4797311
• LogD (pH = 7.4): 0.61365974
• Log P: 0.68212557
• 摩尔折射率: 120.3555 cm^3
• 极化性: 41.471176 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.98
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8