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

• ChemBase编号: 525173
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c(s1)cccc3)CC2)C)NCCN1CCOCC1
• InChI: InChI=1S/C24H31N5O2S/c1-28-21-7-6-18(26-16-19-14-17-4-2-3-5-22(17)32-19)15-20(21)23(27-28)24(30)25-8-9-29-10-12-31-13-11-29/h2-5,14,18,26H,6-13,15-16H2,1H3,(H,25,30)
• InChIKey: NVAICZNXHUVMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzothiophen-2-ylmethyl)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)amino]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzothien-2-ylmethyl)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: 14.278601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0819902
• LogD (pH = 7.4): 0.6824365
• Log P: 2.549682
• 摩尔折射率: 139.0102 cm^3
• 极化性: 49.88278 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7