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

• ChemBase编号: 475372
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cscn1)CC1CC1
• InChI: InChI=1S/C18H23N5O2S/c1-2-19-18(25)17-14-9-22(16(24)7-13-10-26-11-20-13)6-5-15(14)23(21-17)8-12-3-4-12/h10-12H,2-9H2,1H3,(H,19,25)
• InChIKey: OQEIANMLPLPEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77691996
• LogD (pH = 7.4): 0.7771174
• Log P: 0.77712
• 摩尔折射率: 110.9248 cm^3
• 极化性: 37.34651 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5