5-methyl-N-propyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 460741
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc2c1CC(C)CC2)Cc1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-3-10-22(12-14-6-8-19-9-7-14)18(23)17-15-11-13(2)4-5-16(15)20-21-17/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21)
• InChIKey: FELMGZSPHLOVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-propyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-propyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 5-methyl-N-propyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.242311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.385042
• LogD (pH = 7.4): 2.493062
• Log P: 2.4947436
• 摩尔折射率: 91.83 cm^3
• 极化性: 34.354664 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5