[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 831616
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(cc(c(c1)OC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H26ClN3O2/c1-4-25-19-10-15(20)13(9-18(19)24-3)11-23(2)12-17-14-7-5-6-8-16(14)21-22-17/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: YOQQITKRLVWFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: (2-chloro-4-ethoxy-5-methoxybenzyl)methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.362122
• LogD (pH = 7.4): 3.8739803
• Log P: 3.8866296
• 摩尔折射率: 102.372 cm^3
• 极化性: 39.003597 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.2
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7