N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 751657
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H26N4O2/c1-6-17-13(2)22-24(14(17)3)10-9-21-20(25)19-12-15-11-16(26-5)7-8-18(15)23(19)4/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,25)
• InChIKey: QHVINLJDDAHKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.968477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.648299
• LogD (pH = 7.4): 2.6508005
• Log P: 2.6508327
• 摩尔折射率: 114.7328 cm^3
• 极化性: 39.861298 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6