[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 681934
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H21N3O/c1-19(11-15-6-7-17-18-15)10-14-8-12-4-3-5-13(12)9-16(14)20-2/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
• InChIKey: GIESYJRNSCSCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8408461
• LogD (pH = 7.4): 2.8240523
• Log P: 2.874786
• 摩尔折射率: 81.7229 cm^3
• 极化性: 30.935772 Å^3
• 极化表面积: 41.15 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: 2.98
• LOG S: -2.72
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5