N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 793950
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CCCc2c1ccc(c2)OC)C
• InChI: InChI=1S/C19H25N3O2/c1-4-6-14-12-18(22(2)21-14)19(23)20-17-8-5-7-13-11-15(24-3)9-10-16(13)17/h9-12,17H,4-8H2,1-3H3,(H,20,23)
• InChIKey: PTGWQEFIYWUUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.227401
• LogD (pH = 7.4): 3.2274916
• Log P: 3.2274928
• 摩尔折射率: 105.891 cm^3
• 极化性: 35.84949 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5