methyl 3-{[5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 833797
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C23H28N6O3/c1-32-21(30)8-10-24-23(31)22-16-13-28(11-9-19(16)29(27-22)12-15-6-7-15)14-20-25-17-4-2-3-5-18(17)26-20/h2-5,15H,6-14H2,1H3,(H,24,31)(H,25,26)
• InChIKey: ZJOASMZNDKCZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-(1H-benzimidazol-2-ylmethyl)-1-(cyclopropylmethyl)-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: 11.4791155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.803222
• LogD (pH = 7.4): 1.2490517
• Log P: 1.2592226
• 摩尔折射率: 130.7499 cm^3
• 极化性: 46.6631 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 1.93
• LOG S: -5.47
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8