N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 494746
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H21N5OS/c24-18(20-15-5-4-14-12-19-21-17(14)11-15)23-7-2-6-22(8-9-23)13-16-3-1-10-25-16/h1,3-5,10-12H,2,6-9,13H2,(H,19,21)(H,20,24)
• InChIKey: FHFFJXPHASTCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-1H-indazol-6-yl-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21205913
• LogD (pH = 7.4): 1.5436125
• Log P: 2.1922584
• 摩尔折射率: 101.8242 cm^3
• 极化性: 38.89959 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3