N-(adamantan-2-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 567658
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1C3CC4CC1CC(C3)C4)CC2)C)N1CCSCC1
• InChI: InChI=1S/C24H36N4OS/c1-27-22-3-2-19(13-20(22)23(26-27)24(29)28-4-6-30-7-5-28)25-14-21-17-9-15-8-16(11-17)12-18(21)10-15/h15-19,21,25H,2-14H2,1H3
• InChIKey: JKLVXGZXMUEGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-2-ylmethyl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-adamantylmethyl)-1-methyl-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): -0.28988492
• LogD (pH = 7.4): 0.289503
• Log P: 2.9363432
• 摩尔折射率: 134.7716 cm^3
• 极化性: 47.51732 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4