N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 836301
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(ncc(c1)CN(C(=O)C1c2c(CC1)cccc2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-24(22(26)21-11-10-17-6-3-4-9-20(17)21)14-16-13-23-25(15-16)18-7-5-8-19(12-18)27-2/h3-9,12-13,15,21H,10-11,14H2,1-2H3
• InChIKey: KTDPMPOSGOCZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4966745
• LogD (pH = 7.4): 3.4967053
• Log P: 3.4967058
• 摩尔折射率: 106.2322 cm^3
• 极化性: 41.048473 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5