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

• ChemBase编号: 756085
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c(s1)cccc3)CC2)C)N1CCCCC1
• InChI: InChI=1S/C23H28N4OS/c1-26-20-10-9-17(24-15-18-13-16-7-3-4-8-21(16)29-18)14-19(20)22(25-26)23(28)27-11-5-2-6-12-27/h3-4,7-8,13,17,24H,2,5-6,9-12,14-15H2,1H3
• InChIKey: CEQHTMZEHSYJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzothien-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6949252
• LogD (pH = 7.4): 1.9685861
• Log P: 3.82358
• 摩尔折射率: 128.9553 cm^3
• 极化性: 45.82472 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: 3.36
• LOG S: -6.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4