N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 439957
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(C(=O)NCc2n[nH]c(c2)COC)Cc2c(C1)cccc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C17H22N4O2/c1-21-10-13-6-4-3-5-12(13)7-16(21)17(22)18-9-14-8-15(11-23-2)20-19-14/h3-6,8,16H,7,9-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: AFTUGLLGQXAXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.771289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32408264
• LogD (pH = 7.4): 0.87545913
• Log P: 0.967111
• 摩尔折射率: 89.6815 cm^3
• 极化性: 34.150055 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.97
• LOG S: -2.32
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5