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

• ChemBase编号: 349660
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c12c(nn(c1CCC(C2)N(Cc1sc2c(c1)cccc2)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H33N5O2S/c1-28(17-20-15-18-5-3-4-6-23(18)33-20)19-7-8-22-21(16-19)24(27-29(22)2)25(31)26-9-10-30-11-13-32-14-12-30/h3-6,15,19H,7-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: QXXPDGKWOOTNFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92878425
• LogD (pH = 7.4): 0.91949993
• Log P: 2.93273
• 摩尔折射率: 144.3049 cm^3
• 极化性: 51.724377 Å^3
• 极化表面积: 62.63 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: 3.94
• LOG S: -4.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7