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

• ChemBase编号: 858517
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C28H35N5O2/c1-4-13-33-25-11-10-21(18-23(25)27(30-33)28(34)32-16-14-31(2)15-17-32)29-19-24-22-8-6-5-7-20(22)9-12-26(24)35-3/h4-9,12,21,29H,1,10-11,13-19H2,2-3H3
• InChIKey: PVAFEQUJEFIMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)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-[(2-methoxynaphthalen-1-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[(2-methoxy-1-naphthyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.90931046
• LogD (pH = 7.4): 1.5654279
• Log P: 3.3749247
• 摩尔折射率: 151.8153 cm^3
• 极化性: 54.746147 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5