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

• ChemBase编号: 603586
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(CC(CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)(C)C)C
• InChI: InChI=1S/C21H37N5O/c1-21(2,15-24(3)4)14-22-16-9-10-18-17(13-16)19(23-25(18)5)20(27)26-11-7-6-8-12-26/h16,22H,6-15H2,1-5H3
• InChIKey: SYBLANAEQQAZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,2,2-tetramethyl-N'-[1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5559323
• LogD (pH = 7.4): -1.1370676
• Log P: 2.140922
• 摩尔折射率: 122.8623 cm^3
• 极化性: 42.64185 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.2
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5