N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 408333
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)oc(cc1)Cn1nccc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-23-13-17-7-4-3-6-16(17)12-18(23)14-24(2)21(26)20-9-8-19(27-20)15-25-11-5-10-22-25/h3-11,18H,12-15H2,1-2H3
• InChIKey: VRNWMRHCKNBMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34817517
• LogD (pH = 7.4): 1.9438221
• Log P: 2.2465923
• 摩尔折射率: 116.3257 cm^3
• 极化性: 39.631477 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5