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

• ChemBase编号: 470701
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29FN4O2/c1-3-8-28-21-7-6-19(25-15-17-13-18(24)5-4-16(17)2)14-20(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-5,13,19,25H,1,6-12,14-15H2,2H3
• InChIKey: JNFPHDSHFRYVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)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-[(5-fluoro-2-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(5-fluoro-2-methylbenzyl)-3-(4-morpholinylcarbonyl)-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): 0.009010823
• LogD (pH = 7.4): 1.2950361
• Log P: 3.1336224
• 摩尔折射率: 127.1839 cm^3
• 极化性: 43.465687 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.2
• LOG S: -4.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6