1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 466599
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cscc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C23H25N5O2S/c29-21(11-17-7-10-31-15-17)27-9-6-20-19(14-27)22(26-28(20)13-16-4-5-16)23(30)25-12-18-3-1-2-8-24-18/h1-3,7-8,10,15-16H,4-6,9,11-14H2,(H,25,30)
• InChIKey: LLCXETNPTIEMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-(2-pyridinylmethyl)-5-(3-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7264141
• LogD (pH = 7.4): 1.7441521
• Log P: 1.7443835
• 摩尔折射率: 130.3791 cm^3
• 极化性: 45.026478 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: 2.87
• LOG S: -6.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7