N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 731930
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(cc2c(c1)CCC2)OC)C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-13-18(14(2)23(3)22-13)8-9-20(24)21-12-17-10-15-6-5-7-16(15)11-19(17)25-4/h10-11H,5-9,12H2,1-4H3,(H,21,24)
• InChIKey: YSIMXABPUZBSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.48576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8030548
• LogD (pH = 7.4): 2.8055434
• Log P: 2.8055751
• 摩尔折射率: 111.2871 cm^3
• 极化性: 37.740982 Å^3
• 极化表面积: 56.15 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: 2.77
• LOG S: -4.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6