N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 564061
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)COC)CCC2)c1ncccc1
• Canonical SMILES: COCc1cc(CNC2CCCc3c2cnn3c2ccccn2)ccc1OC
• InChI: InChI=1S/C22H26N4O2/c1-27-15-17-12-16(9-10-21(17)28-2)13-24-19-6-5-7-20-18(19)14-25-26(20)22-8-3-4-11-23-22/h3-4,8-12,14,19,24H,5-7,13,15H2,1-2H3
• InChIKey: CCMNFDOKNXRZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32483464
• LogD (pH = 7.4): 1.9666758
• Log P: 3.1896634
• 摩尔折射率: 110.6805 cm^3
• 极化性: 42.239056 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.31
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 5