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

• ChemBase编号: 862131
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(cc(c1)OC)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N2CCCC2)cc(c1)OC
• InChI: InChI=1S/C22H30N4O3/c1-25-20-7-6-16(23-14-15-10-17(28-2)13-18(11-15)29-3)12-19(20)21(24-25)22(27)26-8-4-5-9-26/h10-11,13,16,23H,4-9,12,14H2,1-3H3
• InChIKey: JRTWNXGPZZKFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,5-dimethoxybenzyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-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): -1.0432712
• LogD (pH = 7.4): 0.31253794
• Log P: 2.0552046
• 摩尔折射率: 124.1565 cm^3
• 极化性: 42.860962 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: 1.32
• LOG S: -4.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4