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

• ChemBase编号: 755303
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31N5OS/c1-3-29-20-12-11-17(27(2)16-22-25-19-9-5-6-10-21(19)31-22)15-18(20)23(26-29)24(30)28-13-7-4-8-14-28/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
• InChIKey: VPGSMPJDMMSSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-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-ethyl-N-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-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: 0
• LogD (pH = 5.5): 1.3909429
• LogD (pH = 7.4): 3.142213
• Log P: 3.7683642
• 摩尔折射率: 136.2721 cm^3
• 极化性: 48.637436 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.26
• LOG S: -5.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4