N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 865349
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cn(nc1)CC)c1sccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C16H21N3OS/c1-4-19-10-12(9-18-19)8-17-14(20)16(11-15(16,2)3)13-6-5-7-21-13/h5-7,9-10H,4,8,11H2,1-3H3,(H,17,20)
• InChIKey: VWRQNUVHIRMNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.146799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6720154
• LogD (pH = 7.4): 2.67209
• Log P: 2.672091
• 摩尔折射率: 95.536 cm^3
• 极化性: 32.356453 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5