N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase编号: 656977
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12[nH]c3c(c1CCCC2C(=O)NCc1c(nn(c1)C)C)cccc3
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)C1CCCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H22N4O/c1-12-13(11-23(2)22-12)10-20-19(24)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16/h3-4,6,9,11,16,21H,5,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: FLGOLPLHEBJSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.263916
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3667364
• LogD (pH = 7.4): 2.3674355
• Log P: 2.3674445
• 摩尔折射率: 105.5705 cm^3
• 极化性: 36.908985 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.17
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3