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

• ChemBase编号: 498554
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)N1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-22-17-7-6-14(20-9-8-15-5-4-12-25-15)13-16(17)18(21-22)19(24)23-10-2-3-11-23/h4-5,12,14,20H,2-3,6-11,13H2,1H3
• InChIKey: PWBTVRXJUWWJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-3-(1-pyrrolidinylcarbonyl)-N-[2-(2-thienyl)ethyl]-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: 1
• LogD (pH = 5.5): -0.6313242
• LogD (pH = 7.4): 0.25197673
• Log P: 2.5720897
• 摩尔折射率: 112.9854 cm^3
• 极化性: 38.24197 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.33
• LOG S: -4.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5