3-[3,5-dimethyl-4-(5-methyl-1H-indol-3-yl)-1H-pyrazol-1-yl]propanamide

• ChemBase编号: 697750
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c3c([nH]c2)ccc(c3)C)c(nn(c1C)CCC(=O)N)C
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H20N4O/c1-10-4-5-15-13(8-10)14(9-19-15)17-11(2)20-21(12(17)3)7-6-16(18)22/h4-5,8-9,19H,6-7H2,1-3H3,(H2,18,22)
• InChIKey: YCSORGKMYMRBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-4-(5-methyl-1H-indol-3-yl)-1H-pyrazol-1-yl]propanamide
• IUPAC传统名: 3-[3,5-dimethyl-4-(5-methyl-1H-indol-3-yl)pyrazol-1-yl]propanamide
• 别名: 3-[3,5-dimethyl-4-(5-methyl-1H-indol-3-yl)-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.515447
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8980627
• LogD (pH = 7.4): 1.8994814
• Log P: 1.8994995
• 摩尔折射率: 98.5727 cm^3
• 极化性: 35.357933 Å^3
• 极化表面积: 76.7 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: 2.29
• LOG S: -3.32
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 4