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

• ChemBase编号: 523823
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-25(20-12-6-8-15-7-3-4-11-18(15)20)22(26)19-14-23-24-21(19)16-9-5-10-17(13-16)27-2/h3-5,7,9-11,13-14,20H,6,8,12H2,1-2H3,(H,23,24)
• InChIKey: QSNBVJJEFIEARO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.594604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.164066
• LogD (pH = 7.4): 4.163817
• Log P: 4.1640925
• 摩尔折射率: 106.639 cm^3
• 极化性: 41.451885 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4