2-(4-methyl-1H-pyrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase编号: 820792
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)C(n2ncc(c2)C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H24N4O/c1-11-6-16(18-17(7-11)13(3)14(4)22-18)9-20-19(24)15(5)23-10-12(2)8-21-23/h6-8,10,15,22H,9H2,1-5H3,(H,20,24)
• InChIKey: ZNDJVRBINPJARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC传统名: 2-(4-methylpyrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• 别名: 2-(4-methyl-1H-pyrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.39884
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4275513
• LogD (pH = 7.4): 3.4276462
• Log P: 3.4276476
• 摩尔折射率: 108.2312 cm^3
• 极化性: 37.5703 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4