N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 557731
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1N(Cc2c(C1)cccc2)CC)C
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C20H26N4O/c1-3-24-12-15-8-5-4-7-14(15)11-19(24)20(25)23(2)13-18-16-9-6-10-17(16)21-22-18/h4-5,7-8,19H,3,6,9-13H2,1-2H3,(H,21,22)
• InChIKey: RXHXBWAQMXVFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-ethyl-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6157276
• LogD (pH = 7.4): 2.1908338
• Log P: 2.471948
• 摩尔折射率: 100.7393 cm^3
• 极化性: 38.098904 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4