N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 541410
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1c([nH]c2c1cccc2)C)C(C1CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H24N4O/c1-12-11-21-24(14(3)15-8-9-15)20(12)23-19(25)10-17-13(2)22-18-7-5-4-6-16(17)18/h4-7,11,14-15,22H,8-10H2,1-3H3,(H,23,25)
• InChIKey: WGTNHDDYJZWYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.990085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5712821
• LogD (pH = 7.4): 3.5713432
• Log P: 3.5713441
• 摩尔折射率: 111.4378 cm^3
• 极化性: 38.749474 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: 2.56
• LOG S: -3.84
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5