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

• ChemBase编号: 512945
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1scc(n1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H29N5OS/c1-4-14-29-21-11-10-18(15-19(21)23(27-29)24(30)28(2)3)25-13-12-22-26-20(16-31-22)17-8-6-5-7-9-17/h4-9,16,18,25H,1,10-15H2,2-3H3
• InChIKey: NTLDPONFAXAIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-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): 0.53881663
• LogD (pH = 7.4): 1.7000887
• Log P: 3.6980472
• 摩尔折射率: 136.8508 cm^3
• 极化性: 48.869385 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8