N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 337797
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1n(c2c(c1CNC(=O)C1N(Cc3c(C1)cccc3)C)cc(cc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H24N4O/c1-14-8-9-19-17(10-14)18(23-25(19)3)12-22-21(26)20-11-15-6-4-5-7-16(15)13-24(20)2/h4-10,20H,11-13H2,1-3H3,(H,22,26)
• InChIKey: RXJOAQURVARFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.79809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3839743
• LogD (pH = 7.4): 2.7003176
• Log P: 2.8273084
• 摩尔折射率: 114.8218 cm^3
• 极化性: 40.83938 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3