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

• ChemBase编号: 571980
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N5OS/c1-2-28-19-11-10-16(24-15-21-25-18-8-4-5-9-20(18)30-21)14-17(19)22(26-28)23(29)27-12-6-3-7-13-27/h4-5,8-9,16,24H,2-3,6-7,10-15H2,1H3
• InChIKey: ROWQMRULFLUROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-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): 0.9202295
• LogD (pH = 7.4): 2.6543665
• Log P: 3.3853161
• 摩尔折射率: 130.9774 cm^3
• 极化性: 46.795403 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4