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

• ChemBase编号: 690536
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C21H27N5O3/c1-29-19(27)7-10-23-21(28)20-17-14-25(13-16-4-2-3-9-22-16)11-8-18(17)26(24-20)12-15-5-6-15/h2-4,9,15H,5-8,10-14H2,1H3,(H,23,28)
• InChIKey: ICMZWSDIQOFGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(pyridin-2-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-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(2-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: 14.107041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23200308
• LogD (pH = 7.4): 0.75063974
• Log P: 0.7635974
• 摩尔折射率: 119.8333 cm^3
• 极化性: 41.471992 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: -4.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8