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

• ChemBase编号: 518856
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c2c(ccc1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc2c1cccc2)C)N1CCSCC1
• InChI: InChI=1S/C24H28N4OS/c1-27-22-10-9-19(25-16-18-7-4-6-17-5-2-3-8-20(17)18)15-21(22)23(26-27)24(29)28-11-13-30-14-12-28/h2-8,19,25H,9-16H2,1H3
• InChIKey: MKZXBUBAAPHSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(naphthalen-1-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(naphthalen-1-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(1-naphthylmethyl)-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): 0.11633164
• LogD (pH = 7.4): 1.0382167
• Log P: 3.315385
• 摩尔折射率: 135.4994 cm^3
• 极化性: 48.40083 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: 2.75
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4