N-(adamantan-1-ylmethyl)-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: 334654
• 分子式: C28H43N5O
• 平均质量: 465.67392
• 单一同位素质量: 465.34676102
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C28H43N5O/c1-4-7-33-25-6-5-23(15-24(25)26(29-33)27(34)32-10-8-30(2)9-11-32)31(3)19-28-16-20-12-21(17-28)14-22(13-20)18-28/h4,20-23H,1,5-19H2,2-3H3
• InChIKey: UPAKMKLHGRGILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-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-(adamantan-1-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-adamantylmethyl)-1-allyl-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): -0.97487485
• LogD (pH = 7.4): 1.3179494
• Log P: 3.6275835
• 摩尔折射率: 149.7685 cm^3
• 极化性: 53.18827 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: 3.97
• LOG S: -3.73
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6