N-cyclopentyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 866125
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(nccc1CCC(=O)N(Cc1cscc1)C1CCCC1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccsc1)CCc1ccnn1C
• InChI: InChI=1S/C17H23N3OS/c1-19-15(8-10-18-19)6-7-17(21)20(16-4-2-3-5-16)12-14-9-11-22-13-14/h8-11,13,16H,2-7,12H2,1H3
• InChIKey: YCBMGNWRSWKMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(2-methylpyrazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclopentyl-3-(1-methyl-1H-pyrazol-5-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7474234
• LogD (pH = 7.4): 2.7475414
• Log P: 2.7475429
• 摩尔折射率: 100.6487 cm^3
• 极化性: 34.19464 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6