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

• ChemBase编号: 728422
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCc1ccccc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H32N4OS/c1-3-12-28-22-10-9-20(26(2)13-11-19-7-5-4-6-8-19)18-21(22)23(25-28)24(29)27-14-16-30-17-15-27/h3-8,20H,1,9-18H2,2H3
• InChIKey: NIXYIZOWLBHXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-N-(2-phenylethyl)-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: 0
• LogD (pH = 5.5): 0.3600305
• LogD (pH = 7.4): 1.6914237
• Log P: 3.7288675
• 摩尔折射率: 138.2616 cm^3
• 极化性: 48.012966 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.8
• LOG S: -5.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7