N-[3-(1H-indazol-1-yl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 855720
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-13(2)15-11-17(22(3)21-15)18(24)19-9-6-10-23-16-8-5-4-7-14(16)12-20-23/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,19,24)
• InChIKey: CYVJTHZLSNDVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.433204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0786438
• LogD (pH = 7.4): 2.078733
• Log P: 2.0787342
• 摩尔折射率: 116.7924 cm^3
• 极化性: 36.610645 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6