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

• ChemBase编号: 832496
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29N5O2S/c1-3-28-19-9-8-16(26(2)15-21-24-18-6-4-5-7-20(18)31-21)14-17(19)22(25-28)23(29)27-10-12-30-13-11-27/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: AGVFDGFCAGBDLZ-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-(morpholine-4-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-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-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): 0.32212555
• LogD (pH = 7.4): 2.0733871
• Log P: 2.6994975
• 摩尔折射率: 133.2046 cm^3
• 极化性: 47.491722 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4