2-methyl-3-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

• ChemBase编号: 674394
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)C(Cn1nccc1)C)CCCC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H24N4O/c1-14(13-24-10-4-9-22-24)20(25)21-12-15-7-8-19-17(11-15)16-5-2-3-6-18(16)23-19/h4,7-11,14,23H,2-3,5-6,12-13H2,1H3,(H,21,25)
• InChIKey: KPEOCIURZQABFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-3-(pyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)propanamide
• 别名: 2-methyl-3-(1H-pyrazol-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.613057
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1152704
• LogD (pH = 7.4): 3.115403
• Log P: 3.1154046
• 摩尔折射率: 110.2516 cm^3
• 极化性: 38.837925 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.18
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5