N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 479467
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H35N3O2/c1-21-16-22(2)32(30-21)15-14-29(33)31(26-11-5-6-12-26)20-23-8-7-13-27(17-23)34-28-18-24-9-3-4-10-25(24)19-28/h3-4,7-10,13,16-17,26,28H,5-6,11-12,14-15,18-20H2,1-2H3
• InChIKey: QJYSHQAFTKIZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1187057
• LogD (pH = 7.4): 5.1216984
• Log P: 5.1217365
• 摩尔折射率: 146.9386 cm^3
• 极化性: 52.221783 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.46
• LOG S: -8.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8