N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 504970
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(n[nH]c1)c1sccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1cccs1)C1CCCc2c1cccc2
• InChI: InChI=1S/C19H19N3OS/c1-22(16-9-4-7-13-6-2-3-8-14(13)16)19(23)15-12-20-21-18(15)17-10-5-11-24-17/h2-3,5-6,8,10-12,16H,4,7,9H2,1H3,(H,20,21)
• InChIKey: DNTOQJMPCQCPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.076807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.098792
• LogD (pH = 7.4): 4.089934
• Log P: 4.098912
• 摩尔折射率: 97.0657 cm^3
• 极化性: 37.588642 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3