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

• ChemBase编号: 858247
• 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(Cc1cscc1)C)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C22H33N5OS/c1-25(15-17-8-13-29-16-17)18-6-7-20-19(14-18)21(24-26(20)2)22(28)23-9-12-27-10-4-3-5-11-27/h8,13,16,18H,3-7,9-12,14-15H2,1-2H3,(H,23,28)
• InChIKey: OLBQEXCZUXCJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[methyl(thiophen-3-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-3-ylmethyl)amino]-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-[methyl(3-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): -2.82167
• LogD (pH = 7.4): 0.60690856
• Log P: 2.773574
• 摩尔折射率: 131.354 cm^3
• 极化性: 45.362606 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: -4.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7