1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 392811
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C25H27N5O3S/c31-24(27-12-22-26-8-10-34-22)23-19-14-29(9-7-20(19)30(28-23)13-16-5-6-16)25(32)18-11-17-3-1-2-4-21(17)33-15-18/h1-4,8,10,16,18H,5-7,9,11-15H2,(H,27,31)
• InChIKey: WQBIZDKLBZXVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7002535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8995943
• LogD (pH = 7.4): 1.8997881
• Log P: 1.8997909
• 摩尔折射率: 139.6399 cm^3
• 极化性: 48.70659 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -6.28
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6