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

• ChemBase编号: 491470
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)C)C(=O)NCc1sccc1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC=C
• InChI: InChI=1S/C20H26N4OS/c1-4-10-24(11-5-2)15-8-9-18-17(13-15)19(22-23(18)3)20(25)21-14-16-7-6-12-26-16/h4-7,12,15H,1-2,8-11,13-14H2,3H3,(H,21,25)
• InChIKey: OPHJUIVAVMSFHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8557573
• LogD (pH = 7.4): 2.62988
• Log P: 3.4995027
• 摩尔折射率: 119.3024 cm^3
• 极化性: 40.39779 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8