2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase编号: 616164
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=O)N(c2c(C(=O)N(Cc3n[nH]c4c3CCCC4)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H23N5O3/c1-24(12-16-13-6-2-4-8-15(13)22-23-16)19(27)14-7-3-5-9-17(14)25-11-10-18(26)21-20(25)28/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,22,23)(H,21,26,28)
• InChIKey: LDRVNCJRCJXLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.292783
• LogD (pH = 7.4): 1.2928137
• Log P: 1.292896
• 摩尔折射率: 104.5831 cm^3
• 极化性: 38.81659 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.89
• LOG S: -2.74
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4