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

• ChemBase编号: 760274
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)N1CCCC1
• InChI: InChI=1S/C21H25N5OS/c1-25-17-9-8-14(22-13-19-23-16-6-2-3-7-18(16)28-19)12-15(17)20(24-25)21(27)26-10-4-5-11-26/h2-3,6-7,14,22H,4-5,8-13H2,1H3
• InChIKey: RSXRYTYJFKTDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-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): 0.117600724
• LogD (pH = 7.4): 1.8517647
• Log P: 2.5839396
• 摩尔折射率: 121.6278 cm^3
• 极化性: 43.112637 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4