5-[2-(cyclohex-1-en-1-yl)acetyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 318714
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1=CCCCC1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1scnc1C)C(=O)NC1CC1)CC1=CCCCC1
• InChI: InChI=1S/C24H31N5O2S/c1-16-21(32-15-25-16)10-12-29-20-9-11-28(22(30)13-17-5-3-2-4-6-17)14-19(20)23(27-29)24(31)26-18-7-8-18/h5,15,18H,2-4,6-14H2,1H3,(H,26,31)
• InChIKey: USOWLUGIAAPFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(cyclohex-1-en-1-yl)acetyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(cyclohex-1-en-1-yl)acetyl]-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-cyclohexen-1-ylacetyl)-N-cyclopropyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0572402
• LogD (pH = 7.4): 2.0585604
• Log P: 2.0585773
• 摩尔折射率: 137.5764 cm^3
• 极化性: 47.22222 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7