methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 653236
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C22H29N5O3/c1-27(13-18-16-7-5-6-8-17(16)24-25-18)12-15-11-23-26-21(15)14-9-19(28-2)22(30-4)20(10-14)29-3/h9-11H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: OFSUYGWFIJAVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.400442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4925116
• LogD (pH = 7.4): 2.9263976
• Log P: 3.1053653
• 摩尔折射率: 117.7334 cm^3
• 极化性: 45.565308 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.88
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5