N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 755575
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17N7O/c26-18(16-12-15(21-22-16)13-6-9-19-10-7-13)20-8-3-11-25-17-5-2-1-4-14(17)23-24-25/h1-2,4-7,9-10,12H,3,8,11H2,(H,20,26)(H,21,22)
• InChIKey: HPQROKVRSNFSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3915689
• LogD (pH = 7.4): 1.3955894
• Log P: 1.4005436
• 摩尔折射率: 108.3758 cm^3
• 极化性: 38.5926 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.44
• LOG S: -2.11
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6