5-{[2-(4-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 538129
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)OC)C(=O)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-5-14-26-20-11-8-17(15-19(20)21(24-26)22(27)25(2)3)23-13-12-16-6-9-18(28-4)10-7-16/h5-7,9-10,17,23H,1,8,11-15H2,2-4H3
• InChIKey: ZUJXKAWPOIDJFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.29
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 124.07 cm^3
• 极化性: 42.666637 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38207862
• LogD (pH = 7.4): 0.44469875
• Log P: 2.8269894