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

• ChemBase编号: 850786
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O3/c1-3-12-31-24-10-9-20(17-22(24)26(29-31)27(32)30-13-15-34-16-14-30)28-18-23-21-7-5-4-6-19(21)8-11-25(23)33-2/h3-8,11,20,28H,1,9-10,12-18H2,2H3
• InChIKey: XZRMGCDERKRKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-3-(morpholine-4-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-(morpholine-4-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-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21256341
• LogD (pH = 7.4): 1.5724728
• Log P: 3.3093045
• 摩尔折射率: 144.8397 cm^3
• 极化性: 52.053303 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.05
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6