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

• ChemBase编号: 757034
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(ncc(c1)CN(C(=O)CSCC1CC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CSCC1CC1
• InChI: InChI=1S/C17H21N3OS/c1-19(17(21)13-22-12-14-7-8-14)10-15-9-18-20(11-15)16-5-3-2-4-6-16/h2-6,9,11,14H,7-8,10,12-13H2,1H3
• InChIKey: XXNLVCQVLDEDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.517698
• LogD (pH = 7.4): 2.517729
• Log P: 2.5177293
• 摩尔折射率: 91.705 cm^3
• 极化性: 35.68258 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