5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 766549
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-14-5-6-17-16(12-14)18(21-20-17)19(24)23-8-3-7-22(9-10-23)13-15-4-2-11-25-15/h2,4,11,14H,3,5-10,12-13H2,1H3,(H,20,21)
• InChIKey: XHRLALNKCSAQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.258233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3950069
• LogD (pH = 7.4): 2.1212194
• Log P: 2.6530464
• 摩尔折射率: 102.5197 cm^3
• 极化性: 38.39697 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3