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

• ChemBase编号: 481298
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)N1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-26-18-10-9-15(23-14-20-24-17-7-3-4-8-19(17)29-20)13-16(18)21(25-26)22(28)27-11-5-2-6-12-27/h3-4,7-8,15,23H,2,5-6,9-14H2,1H3
• InChIKey: XKCWNTTYJBTUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5621694
• LogD (pH = 7.4): 2.2963333
• Log P: 3.0285082
• 摩尔折射率: 126.2288 cm^3
• 极化性: 44.953896 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4