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

• ChemBase编号: 715328
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccccc1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O/c1-4-12-29-22-11-10-20(27(3)18-19-8-6-5-7-9-19)17-21(22)23(25-29)24(30)28-15-13-26(2)14-16-28/h4-9,20H,1,10-18H2,2-3H3
• InChIKey: QMTCTZWGWJPJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-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-benzyl-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-benzyl-N-methyl-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: 0
• LogD (pH = 5.5): -1.5573359
• LogD (pH = 7.4): 1.0361079
• Log P: 2.926167
• 摩尔折射率: 134.1966 cm^3
• 极化性: 46.554146 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.65
• LOG S: -2.67
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6