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

• ChemBase编号: 666478
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc2c(s1)cccc2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C25H28N4O2S/c1-3-29-22-9-8-19(26-14-20-12-18-6-4-5-7-23(18)32-20)13-21(22)24(27-29)25(30)28(2)15-17-10-11-31-16-17/h4-7,10-12,16,19,26H,3,8-9,13-15H2,1-2H3
• InChIKey: XJFILFXPZBIVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0664537
• LogD (pH = 7.4): 2.34126
• Log P: 4.1947403
• 摩尔折射率: 138.6879 cm^3
• 极化性: 49.322067 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.49
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6