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

• ChemBase编号: 656327
• 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)NCCc1ccc(F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29FN4OS/c1-2-11-28-21-8-7-19(25-10-9-17-3-5-18(24)6-4-17)16-20(21)22(26-28)23(29)27-12-14-30-15-13-27/h2-6,19,25H,1,7-16H2
• InChIKey: YJXRBAKUEAEZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(4-fluorophenyl)ethyl]-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): 0.28198406
• LogD (pH = 7.4): 1.1350732
• Log P: 3.4885213
• 摩尔折射率: 133.1833 cm^3
• 极化性: 45.82506 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7