3-(4-methylpiperazine-1-carbonyl)-5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 327145
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H35N5O/c1-4-9-27-20-6-5-18(25-10-7-17(2)8-11-25)16-19(20)21(23-27)22(28)26-14-12-24(3)13-15-26/h4,17-18H,1,5-16H2,2-3H3
• InChIKey: CBHKMMYRTDRWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-3-[(4-methyl-1-piperazinyl)carbonyl]-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9657452
• LogD (pH = 7.4): 0.8066381
• Log P: 2.3390791
• 摩尔折射率: 126.2746 cm^3
• 极化性: 43.593403 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.86
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4