N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 472751
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N3O/c1-23(21(25)19-9-8-17-4-2-5-18(17)14-19)15-16-6-10-20(11-7-16)24-13-3-12-22-24/h3,6-14H,2,4-5,15H2,1H3
• InChIKey: VGCYITUCZITSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.089158
• LogD (pH = 7.4): 4.089215
• Log P: 4.0892153
• 摩尔折射率: 100.7853 cm^3
• 极化性: 38.16911 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4