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

• ChemBase编号: 438736
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H30N4OS/c1-3-9-27-21-8-7-19(24-16-18-6-4-5-17(2)14-18)15-20(21)22(25-27)23(28)26-10-12-29-13-11-26/h3-6,14,19,24H,1,7-13,15-16H2,2H3
• InChIKey: RFWDBXYZDPRXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-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-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-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): 0.40201423
• LogD (pH = 7.4): 1.5193996
• Log P: 3.5705798
• 摩尔折射率: 133.2531 cm^3
• 极化性: 46.16677 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: 2.85
• LOG S: -5.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6