2-[(cyclopropylmethyl)sulfanyl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 692359
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(ncc(c1)CN(C(=O)CSCC1CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CSCC1CC1)C
• InChI: InChI=1S/C18H23N3O2S/c1-20(18(22)13-24-12-14-6-7-14)10-15-9-19-21(11-15)16-4-3-5-17(8-16)23-2/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3
• InChIKey: ADYYIBINABPWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3600268
• LogD (pH = 7.4): 2.3600576
• Log P: 2.360058
• 摩尔折射率: 98.1682 cm^3
• 极化性: 38.194874 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8