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

• ChemBase编号: 387101
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c12c(nn(c1CCC(C2)N(Cc1sccc1)C)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C22H33N5OS/c1-25(16-18-7-6-14-29-18)17-8-9-20-19(15-17)21(24-26(20)2)22(28)23-10-13-27-11-4-3-5-12-27/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H,23,28)
• InChIKey: LSYVHKHITILILB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8011937
• LogD (pH = 7.4): 0.53133684
• Log P: 2.9060135
• 摩尔折射率: 131.1381 cm^3
• 极化性: 45.36523 Å^3
• 极化表面积: 53.4 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: 3.78
• LOG S: -4.28
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7