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

• ChemBase编号: 538364
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H34N4O2/c1-3-15-32-25-13-12-21(18-23(25)27(30-32)28(33)31-16-7-4-8-17-31)29-19-24-22-10-6-5-9-20(22)11-14-26(24)34-2/h3,5-6,9-11,14,21,29H,1,4,7-8,12-13,15-19H2,2H3
• InChIKey: GWLZSUJMSJRUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-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-(piperidine-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-(1-piperidinylcarbonyl)-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: 1
• LogD (pH = 5.5): 1.2814199
• LogD (pH = 7.4): 2.6413054
• Log P: 4.378171
• 摩尔折射率: 147.9072 cm^3
• 极化性: 53.222675 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.73
• LOG S: -6.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6