5-(benzylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 534003
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1ccccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-4-12-24-18-11-10-16(21-14-15-8-6-5-7-9-15)13-17(18)19(22-24)20(25)23(2)3/h4-9,16,21H,1,10-14H2,2-3H3
• InChIKey: JQCXRLCBOGCGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(benzylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(benzylamino)-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: 1
• LogD (pH = 5.5): -0.46813938
• LogD (pH = 7.4): 0.670557
• Log P: 2.6959996
• 摩尔折射率: 112.8518 cm^3
• 极化性: 38.386536 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.45
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6