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

• ChemBase编号: 678051
• 分子式: C23H29FN4OS
• 平均质量: 428.5659632
• 单一同位素质量: 428.20461079
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29FN4OS/c1-3-8-28-21-7-6-18(25-15-17-5-4-16(2)20(24)13-17)14-19(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-5,13,18,25H,1,6-12,14-15H2,2H3
• InChIKey: HZTKTRFTYRWICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(3-fluoro-4-methylbenzyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59035796
• LogD (pH = 7.4): 1.8814045
• Log P: 3.7132816
• 摩尔折射率: 133.4695 cm^3
• 极化性: 45.823803 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6