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

• ChemBase编号: 511193
• 分子式: C22H29N5O4S
• 平均质量: 459.56176
• 单一同位素质量: 459.19402543
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)CC1CC1
• InChI: InChI=1S/C22H29N5O4S/c1-14(28)24-19-6-5-16(32-19)12-26-10-8-18-17(13-26)21(25-27(18)11-15-3-4-15)22(30)23-9-7-20(29)31-2/h5-6,15H,3-4,7-13H2,1-2H3,(H,23,30)(H,24,28)
• InChIKey: NJSIODYHUUDNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[(5-acetamidothiophen-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-{[5-(acetylamino)-2-thienyl]methyl}-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: 11.1752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05182857
• LogD (pH = 7.4): 1.1473776
• Log P: 1.2163857
• 摩尔折射率: 133.4252 cm^3
• 极化性: 45.981514 Å^3
• 极化表面积: 105.56 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: 2
• Log P: 1.59
• LOG S: -5.69
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9