N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 459248
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-13-14(2)22-24(15(13)3)12-20(25)23(18-5-6-18)11-16-4-7-19-17(10-16)8-9-21-19/h4,7-10,18,21H,5-6,11-12H2,1-3H3
• InChIKey: CIBZSWJGGAIURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6504033
• LogD (pH = 7.4): 2.652623
• Log P: 2.6526513
• 摩尔折射率: 110.3543 cm^3
• 极化性: 38.757202 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5