3-(morpholine-4-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 704696
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H30N4O2/c1-2-12-30-24-11-10-21(27-18-20-8-5-7-19-6-3-4-9-22(19)20)17-23(24)25(28-30)26(31)29-13-15-32-16-14-29/h2-9,21,27H,1,10-18H2
• InChIKey: AQVFYXKKWZEAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-(naphthalen-1-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(4-morpholinylcarbonyl)-N-(1-naphthylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.04

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2683068
• LogD (pH = 7.4): 1.1934146
• Log P: 3.466976
• 摩尔折射率: 138.3765 cm^3
• 极化性: 49.549946 Å^3
• 极化表面积: 59.39 Å^2