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

• ChemBase编号: 850473
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c12c(nn(c1CCC(C2)N(Cc1sc2c(c1)cccc2)C)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C26H29N5OS/c1-3-31-23-9-8-20(30(2)17-21-14-19-6-4-5-7-24(19)33-21)15-22(23)25(29-31)26(32)28-16-18-10-12-27-13-11-18/h4-7,10-14,20H,3,8-9,15-17H2,1-2H3,(H,28,32)
• InChIKey: HZSRBOZILOUMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52859074
• LogD (pH = 7.4): 1.9955735
• Log P: 3.9961944
• 摩尔折射率: 144.4156 cm^3
• 极化性: 51.5658 Å^3
• 极化表面积: 63.05 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: 4.53
• LOG S: -6.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6