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

• ChemBase编号: 692239
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(C)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-5-8-25-18-7-6-16(21-14-15(2)3)13-17(18)19(22-25)20(26)24-11-9-23(4)10-12-24/h15-16,21H,5-14H2,1-4H3
• InChIKey: ILTVXMLDJLGAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-isobutyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-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): -2.197705
• LogD (pH = 7.4): -0.40542594
• Log P: 2.2110298
• 摩尔折射率: 118.1434 cm^3
• 极化性: 40.80006 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: 1.77
• LOG S: -3.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3