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

• ChemBase编号: 554418
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CCC(=O)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H27N5O3S/c1-26(13-18-15-32-16-24-18)23(30)22-19-14-27(11-9-21(29)31-2)10-8-20(19)28(25-22)12-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3
• InChIKey: ZTYZVDUZDNRHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-benzyl-3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• IUPAC传统名: methyl 3-{1-benzyl-3-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• 别名: methyl 3-(1-benzyl-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30832043
• LogD (pH = 7.4): 1.6651012
• Log P: 1.8076346
• 摩尔折射率: 134.7659 cm^3
• 极化性: 46.79156 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 1.76
• LOG S: -3.18
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8