1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 843733
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-3-24-18-9-8-15(22(2)14-16-7-6-12-26-16)13-17(18)19(21-24)20(25)23-10-4-5-11-23/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3
• InChIKey: DMGMBUCRLDVABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-(1-pyrrolidinylcarbonyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20244366
• LogD (pH = 7.4): 1.3664277
• Log P: 3.0232844
• 摩尔折射率: 118.1633 cm^3
• 极化性: 40.15835 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4