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

• ChemBase编号: 446576
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-11-4-6-18-16(8-11)19(24-23-18)20(25)21-10-14-5-7-17-15(9-14)12(2)13(3)22-17/h5,7,9,11,22H,4,6,8,10H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: PMCNOHBZQGGXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.351388
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4210496
• LogD (pH = 7.4): 3.4211056
• Log P: 3.4211543
• 摩尔折射率: 101.095 cm^3
• 极化性: 38.46399 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.54
• LOG S: -4.68
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3