N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 557872
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCC)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5O/c1-4-6-9-21-16-7-8-18-17(15-16)19(22-25(18)10-5-2)20(26)24-13-11-23(3)12-14-24/h5,16,21H,2,4,6-15H2,1,3H3
• InChIKey: ZNMGDBGAGVVJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-butyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-butyl-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): -2.25795
• LogD (pH = 7.4): -0.36119825
• Log P: 2.142545
• 摩尔折射率: 118.1629 cm^3
• 极化性: 40.638588 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.03
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5