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

• ChemBase编号: 661850
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C25H35N5O/c1-4-13-30-23-11-10-21(28(3)14-12-20-8-6-5-7-9-20)19-22(23)24(26-30)25(31)29-17-15-27(2)16-18-29/h4-9,21H,1,10-19H2,2-3H3
• InChIKey: GFANMIHPFIOXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(2-phenylethyl)-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: 0
• LogD (pH = 5.5): -1.3414288
• LogD (pH = 7.4): 1.1047572
• Log P: 3.2148283
• 摩尔折射率: 138.9516 cm^3
• 极化性: 48.322617 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.64
• LOG S: -3.4
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7