2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 780658
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CSCC2CC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CSCC1CC1
• InChI: InChI=1S/C17H21N3OS/c1-19(17(21)13-22-12-15-3-4-15)11-14-5-7-16(8-6-14)20-10-2-9-18-20/h2,5-10,15H,3-4,11-13H2,1H3
• InChIKey: QEPMFZVYPRCQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5176723
• LogD (pH = 7.4): 2.5177286
• Log P: 2.5177293
• 摩尔折射率: 91.705 cm^3
• 极化性: 35.682014 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7