1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 329170
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H33N5O/c1-5-24-17-7-6-15(20-13-14(2)3)12-16(17)18(21-24)19(25)23-10-8-22(4)9-11-23/h14-15,20H,5-13H2,1-4H3
• InChIKey: IQWDTJZQYCBVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-isobutyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7202659
• LogD (pH = 7.4): -0.9280642
• Log P: 1.6885073
• 摩尔折射率: 113.6194 cm^3
• 极化性: 38.95891 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3