methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 368224
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-33-23(31)12-15-29-14-11-22-21(18-29)24(25(32)27-17-20-9-5-6-13-26-20)28-30(22)16-10-19-7-3-2-4-8-19/h2-9,13H,10-12,14-18H2,1H3,(H,27,32)
• InChIKey: ALSNGXBGVYJMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-(1-(2-phenylethyl)-3-{[(2-pyridinylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoate

理论计算性质

JChem

• Acid pKa: 13.955087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45257753
• LogD (pH = 7.4): 1.8455063
• Log P: 1.9961545
• 摩尔折射率: 137.2589 cm^3
• 极化性: 48.009914 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.11
• LOG S: -5.78
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9