N-[3-(1H-indazol-1-yl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 657878
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCCn1ncc2c1cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-3-10-22-13-16(14(2)21-22)18(24)19-9-6-11-23-17-8-5-4-7-15(17)12-20-23/h4-5,7-8,12-13H,3,6,9-11H2,1-2H3,(H,19,24)
• InChIKey: NWLDBRQVKWPMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.794392
• LogD (pH = 7.4): 1.7945391
• Log P: 1.7945414
• 摩尔折射率: 116.9861 cm^3
• 极化性: 36.609726 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7