({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine

• ChemBase编号: 767862
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1[nH]c(c2c1CCCC2)CCNCc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H29N5O2/c1-28-21-8-4-5-17(22(21)29-14-13-27-12-11-24-16-27)15-23-10-9-20-18-6-2-3-7-19(18)25-26-20/h4-5,8,11-12,16,23H,2-3,6-7,9-10,13-15H2,1H3,(H,25,26)
• InChIKey: VNWYSEQFKDWVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• 别名: N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.17048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.117067
• LogD (pH = 7.4): 0.81288093
• Log P: 2.4579673
• 摩尔折射率: 114.2742 cm^3
• 极化性: 43.3843 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.73
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 10