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

• ChemBase编号: 403261
• 分子式: C25H38N4OS
• 平均质量: 442.66042
• 单一同位素质量: 442.27663286
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H38N4OS/c1-27(16-25-13-17-9-18(14-25)11-19(10-17)15-25)20-3-4-22-21(12-20)23(26-28(22)2)24(30)29-5-7-31-8-6-29/h17-20H,3-16H2,1-2H3
• InChIKey: DZYUDGXIQDNFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-adamantylmethyl)-N,1-dimethyl-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): -0.005724134
• LogD (pH = 7.4): 1.1677692
• Log P: 3.410373
• 摩尔折射率: 139.9158 cm^3
• 极化性: 49.35832 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.36
• LOG S: -5.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4