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

• ChemBase编号: 575927
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NC)CC=C
• InChI: InChI=1S/C23H30N4O/c1-4-14-26(15-5-2)19-11-12-21-20(17-19)22(23(28)24-3)25-27(21)16-13-18-9-7-6-8-10-18/h4-10,19H,1-2,11-17H2,3H3,(H,24,28)
• InChIKey: HLWODXNFWNCSTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2341858
• LogD (pH = 7.4): 3.0083175
• Log P: 3.8752823
• 摩尔折射率: 127.1675 cm^3
• 极化性: 43.52244 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9