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

• ChemBase编号: 613280
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC=C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC=C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N5O/c1-4-8-20-15-6-7-17-16(14-15)18(21-24(17)9-5-2)19(25)23-12-10-22(3)11-13-23/h4,15,20H,1,5-14H2,2-3H3
• InChIKey: JEORONOQMDBHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-allyl-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): -2.5600688
• LogD (pH = 7.4): -0.028158002
• Log P: 1.6979764
• 摩尔折射率: 113.5619 cm^3
• 极化性: 38.717113 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: 1.08
• LOG S: -2.68
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4