3-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 861335
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCCCCC2)cccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-27-20-12-11-18(25-16-17-9-8-10-21(30-2)23(17)31-3)15-19(20)22(26-27)24(29)28-13-6-4-5-7-14-28/h8-10,18,25H,4-7,11-16H2,1-3H3
• InChIKey: NFHNJKFAIRZMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(2,3-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(2,3-dimethoxybenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0025593603
• LogD (pH = 7.4): 1.5776577
• Log P: 2.944342
• 摩尔折射率: 133.3585 cm^3
• 极化性: 46.540573 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4