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

• ChemBase编号: 863684
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-11-25-19-10-9-16(13-18(19)20(23-25)21(26)24(2)3)22-14-15-7-6-8-17(12-15)27-4/h5-8,12,16,22H,1,9-11,13-14H2,2-4H3
• InChIKey: UNHRJGQWWLMNAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59644586
• LogD (pH = 7.4): 0.65753466
• Log P: 2.5383282
• 摩尔折射率: 119.315 cm^3
• 极化性: 40.89971 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6