5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 641255
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H27N5O2S/c1-3-29-20-11-10-16(25-14-22-26-19-8-4-5-9-21(19)32-22)13-18(20)23(27-29)24(30)28(2)15-17-7-6-12-31-17/h4-9,12,16,25H,3,10-11,13-15H2,1-2H3
• InChIKey: PLJAFEZXSGHJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-ethyl-N-(2-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8546046
• LogD (pH = 7.4): 2.588741
• Log P: 3.3196697
• 摩尔折射率: 135.8389 cm^3
• 极化性: 48.457867 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.37
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6