N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 431297
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: CC1Cc2c(C(=O)NCCn3[nH]c(=O)ccc3=O)[nH]nc2CC1
• InChI: InChI=1S/C15H19N5O3/c1-9-2-3-11-10(8-9)14(18-17-11)15(23)16-6-7-20-13(22)5-4-12(21)19-20/h4-5,9H,2-3,6-8H2,1H3,(H,16,23)(H,17,18)(H,19,21)
• InChIKey: RBBJOMKFFMFIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.151717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27698633
• LogD (pH = 7.4): -0.27755937
• Log P: -0.27687293
• 摩尔折射率: 84.7841 cm^3
• 极化性: 30.903555 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.44
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4