3-(azepane-1-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 521672
• 分子式: C27H33N5OS
• 平均质量: 475.64882
• 单一同位素质量: 475.2405817
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1scc(n1)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H33N5OS/c1-2-14-32-24-13-12-21(28-18-25-29-23(19-34-25)20-10-6-5-7-11-20)17-22(24)26(30-32)27(33)31-15-8-3-4-9-16-31/h2,5-7,10-11,19,21,28H,1,3-4,8-9,12-18H2
• InChIKey: UIYMVANROSXWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3635743
• LogD (pH = 7.4): 4.093696
• Log P: 4.755969
• 摩尔折射率: 148.8944 cm^3
• 极化性: 53.751392 Å^3
• 极化表面积: 63.05 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: 4.1
• LOG S: -6.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7