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

• ChemBase编号: 459386
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H33N5O2S/c1-17(2)15-30-21-9-8-18(28(3)16-23-26-20-6-4-5-7-22(20)33-23)14-19(21)24(27-30)25(31)29-10-12-32-13-11-29/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: YOUVRGDWRXRIJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2099719
• LogD (pH = 7.4): 2.961173
• Log P: 3.5869927
• 摩尔折射率: 142.2002 cm^3
• 极化性: 51.17231 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.96
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5