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

• ChemBase编号: 738886
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N(C)C
• InChI: InChI=1S/C23H28N4OS/c1-5-12-27-20-11-10-17(14-19(20)22(24-27)23(28)25(2)3)26(4)15-18-13-16-8-6-7-9-21(16)29-18/h5-9,13,17H,1,10-12,14-15H2,2-4H3
• InChIKey: QAOHUBRIBJJWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7307287
• LogD (pH = 7.4): 2.092375
• Log P: 4.0875115
• 摩尔折射率: 131.2707 cm^3
• 极化性: 46.398308 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6