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

• ChemBase编号: 553400
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O/c1-13-17(14(2)22-21-13)9-6-10-20-19(24)18-11-15-7-4-5-8-16(15)12-23(18)3/h4-5,7-8,18H,6,9-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: SZQFKPIRPFOTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5669794
• LogD (pH = 7.4): 1.9850249
• Log P: 2.1540227
• 摩尔折射率: 97.8563 cm^3
• 极化性: 36.9877 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5